reactant_set_id int64 7.11k 51.6M | pmid int64 42.8k 39.4M | protein stringlengths 4 182 | ligand dict | affinity_data dict | DESCRIPTION stringlengths 29 1.83k | search_path listlengths 0 7 | supplementary_source listlengths 0 2 | references_previous stringlengths 4 3.72k | original_paragraph stringlengths 2 88.8k | structured_description stringlengths 529 2.87k ⌀ | assay_type stringclasses 4
values | source_filename stringlengths 10 13 | source_record_key stringlengths 4 8 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,606,245 | 20,889,345 | Carbonic anhydrase 1 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 83,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606245 |
50,606,246 | 20,889,345 | Carbonic anhydrase 1 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 480,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606246 |
50,606,247 | 20,889,345 | Carbonic anhydrase 1 | {
"smiles": "COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 110,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606247 |
50,606,248 | 20,889,345 | Carbonic anhydrase 1 | {
"smiles": "COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 280,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606248 |
50,606,249 | 20,889,345 | Carbonic anhydrase 1 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 780,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606249 |
50,606,312 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1"
} | {
"type": "Kd",
"value": 14,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606312 |
50,606,313 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 120,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606313 |
50,606,314 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 130,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606314 |
50,606,315 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 189,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606315 |
50,606,316 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 240,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606316 |
50,606,317 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 230,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606317 |
50,606,318 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 65,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606318 |
50,606,319 | 20,889,345 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)C(F)(F)F"
} | {
"type": "Kd",
"value": 27,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606319 |
50,606,266 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1"
} | {
"type": "Kd",
"value": 170,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606266 |
50,606,267 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 220,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606267 |
50,606,268 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 320,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606268 |
50,606,269 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 43,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606269 |
50,606,270 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 350,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606270 |
50,606,271 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 56,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606271 |
50,606,272 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 150,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606272 |
50,606,273 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 18,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606273 |
50,606,274 | 20,889,345 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)C(F)(F)F"
} | {
"type": "Kd",
"value": 91,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606274 |
50,606,290 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1"
} | {
"type": "Kd",
"value": 770,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606290 |
50,606,291 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 1700,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606291 |
50,606,292 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606292 |
50,606,293 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 770,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606293 |
50,606,294 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 830,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606294 |
50,606,295 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O"
} | {
"type": "Kd",
"value": 440,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606295 |
50,606,296 | 20,889,345 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)C(F)(F)F"
} | {
"type": "Kd",
"value": 29,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. Example of raw ITC data–10c binding to hCA VII.", "Figure 5 caption": "Figure 5. Integrated ITC data–comparison of 5a binding to hCA I (○), hCA II (□), hCA VII (◊), and hCA XIII (△).", "Figure 6 caption": "Figure 6. Integrated ITC data–comparison of 5a (□), 6a (◊), 7c (△), and 10c (○) bi... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20889345.json | 50606296 |
50,606,542 | 20,926,301 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2ccccc2[nH]1"
} | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606542 |
50,606,543 | 20,926,301 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1"
} | {
"type": "Kd",
"value": 2200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606543 |
50,606,544 | 20,926,301 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2ccc(Br)cc2[nH]1"
} | {
"type": "Kd",
"value": 1400,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606544 |
50,606,549 | 20,926,301 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2ccccc2[nH]1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606549 |
50,606,550 | 20,926,301 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1"
} | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606550 |
50,606,551 | 20,926,301 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2ccc(Br)cc2[nH]1"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606551 |
50,606,554 | 20,926,301 | Carbonic anhydrase 13 | {
"smiles": "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606554 |
50,606,545 | 20,926,301 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2ccccc2[nH]1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606545 |
50,606,546 | 20,926,301 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1"
} | {
"type": "Kd",
"value": 1800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606546 |
50,606,552 | 20,926,301 | Carbonic anhydrase 2 | {
"smiles": "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606552 |
50,606,547 | 20,926,301 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2ccccc2[nH]1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606547 |
50,606,548 | 20,926,301 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1"
} | {
"type": "Kd",
"value": 1100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606548 |
50,606,553 | 20,926,301 | Carbonic anhydrase 7 | {
"smiles": "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 1800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3l binding to hCA II. Panel A–raw data, panel B–integrated data.", "Section 2.2 Binding studies": "The binding affinities of indapamide-like benzenesulfonamides to recombinant human carbonic anhydrase isozymes I, II, VII, and XIII were determined by thermal shift assay and is... | {"assay_conditions": {"buffer_composition": "50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-240", "subsequent_volume": "10", "total_count": "25-30"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "37"}, "data_an... | itc | 20926301.json | 50606553 |
50,607,424 | 21,033,669 | Bcl-2-like protein 1 | {
"smiles": "CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12"
} | {
"type": "Kd",
"value": 2800,
"relation": "=",
"unit": "nM"
} | Binding affinity Bcl-xL by isothermal titration calorimetry assay | [
"main_markdown"
] | [] | none | {"Results and Discussion": "To further confirm results of the NMR binding data and the FP assays, we also evaluated the binding affinity of selected compounds (6a, 6b, 6f, 6i) for Bcl-XL using isothermal titration calorimetry (ITC) (Table 2). In agreement with NMR binding and FPA data, compound 6f displayed high bindin... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 21033669.json | 50607424 |
50,607,425 | 21,033,669 | Bcl-2-like protein 1 | {
"smiles": "CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12"
} | {
"type": "Kd",
"value": 1500,
"relation": "=",
"unit": "nM"
} | Binding affinity Bcl-xL by isothermal titration calorimetry assay | [
"main_markdown"
] | [] | none | {"Results and Discussion": "To further confirm results of the NMR binding data and the FP assays, we also evaluated the binding affinity of selected compounds (6a, 6b, 6f, 6i) for Bcl-XL using isothermal titration calorimetry (ITC) (Table 2). In agreement with NMR binding and FPA data, compound 6f displayed high bindin... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 21033669.json | 50607425 |
50,607,426 | 21,033,669 | Bcl-2-like protein 1 | {
"smiles": "Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1"
} | {
"type": "Kd",
"value": 2500,
"relation": "=",
"unit": "nM"
} | Binding affinity Bcl-xL by isothermal titration calorimetry assay | [
"main_markdown"
] | [] | none | {"Results and Discussion": "To further confirm results of the NMR binding data and the FP assays, we also evaluated the binding affinity of selected compounds (6a, 6b, 6f, 6i) for Bcl-XL using isothermal titration calorimetry (ITC) (Table 2). In agreement with NMR binding and FPA data, compound 6f displayed high bindin... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 21033669.json | 50607426 |
50,607,427 | 21,033,669 | Bcl-2-like protein 1 | {
"smiles": "Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O"
} | {
"type": "Kd",
"value": 450,
"relation": "=",
"unit": "nM"
} | Binding affinity Bcl-xL by isothermal titration calorimetry assay | [
"main_markdown"
] | [] | none | {"Results and Discussion": "To further confirm results of the NMR binding data and the FP assays, we also evaluated the binding affinity of selected compounds (6a, 6b, 6f, 6i) for Bcl-XL using isothermal titration calorimetry (ITC) (Table 2). In agreement with NMR binding and FPA data, compound 6f displayed high bindin... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 21033669.json | 50607427 |
50,616,845 | 21,134,757 | Growth factor receptor-bound protein 7 | {
"smiles": "COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccc(cc2[nH]c1=O)C(=O)c1ccccc1"
} | {
"type": "Kd",
"value": 5060,
"relation": "=",
"unit": "nM"
} | Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | 55. Freyer, M. W.; Lewis, E. A. Methods Cell Biol. 2008, 84, 79. 56. Peruzzo, R.; Folkers, G.; Scapozza, L. J. Recept. Signal Transduct. Res. 2004, 24, 1. | {"Figure 5 caption": "Figure 5. ITC thermogram of a benzopyrazine derivative, NSC642040. The upper panel show raw data obtained from 10 ul injections of compound at 25 °C. The lower panel display plots of integrated total energy exchanged (as kcal/mol of injected compound) as a function of molar ratio of the compound t... | {"assay_conditions": {"buffer_composition": "50 mM NaOOCH3, 100 mM NaCl, 1 mM DTT", "control_method": "Titration of compounds against buffer to account for heats of dilution and mixing, subtracted from binding data", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-360", "subsequent_volu... | itc | 21134757.json | 50616845 |
50,616,846 | 21,134,757 | Growth factor receptor-bound protein 7 | {
"smiles": "COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(cc1C#N)[N+]([O-])=O)c1nc2ccc(cc2[nH]c1=O)[N+]([O-])=O"
} | {
"type": "Kd",
"value": 6570,
"relation": "=",
"unit": "nM"
} | Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | 55. Freyer, M. W.; Lewis, E. A. Methods Cell Biol. 2008, 84, 79. 56. Peruzzo, R.; Folkers, G.; Scapozza, L. J. Recept. Signal Transduct. Res. 2004, 24, 1. | {"Figure 5 caption": "Figure 5. ITC thermogram of a benzopyrazine derivative, NSC642040. The upper panel show raw data obtained from 10 ul injections of compound at 25 °C. The lower panel display plots of integrated total energy exchanged (as kcal/mol of injected compound) as a function of molar ratio of the compound t... | {"assay_conditions": {"buffer_composition": "50 mM NaOOCH3, 100 mM NaCl, 1 mM DTT", "control_method": "Titration of compounds against buffer to account for heats of dilution and mixing, subtracted from binding data", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-360", "subsequent_volu... | itc | 21134757.json | 50616846 |
50,616,847 | 21,134,757 | Growth factor receptor-bound protein 7 | {
"smiles": "COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(c1)C(C)=O)c1nc2ccccc2[nH]c1=O"
} | {
"type": "Kd",
"value": 7120,
"relation": "=",
"unit": "nM"
} | Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | 55. Freyer, M. W.; Lewis, E. A. Methods Cell Biol. 2008, 84, 79. 56. Peruzzo, R.; Folkers, G.; Scapozza, L. J. Recept. Signal Transduct. Res. 2004, 24, 1. | {"Figure 5 caption": "Figure 5. ITC thermogram of a benzopyrazine derivative, NSC642040. The upper panel show raw data obtained from 10 ul injections of compound at 25 °C. The lower panel display plots of integrated total energy exchanged (as kcal/mol of injected compound) as a function of molar ratio of the compound t... | {"assay_conditions": {"buffer_composition": "50 mM NaOOCH3, 100 mM NaCl, 1 mM DTT", "control_method": "Titration of compounds against buffer to account for heats of dilution and mixing, subtracted from binding data", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-360", "subsequent_volu... | itc | 21134757.json | 50616847 |
50,616,848 | 21,134,757 | Growth factor receptor-bound protein 7 | {
"smiles": "CCc1cccc(C(C)C)c1NC(=O)C(=O)C(C(=O)C(=O)OC)c1nc2ccccc2[nH]c1=O"
} | {
"type": "Kd",
"value": 5760,
"relation": "=",
"unit": "nM"
} | Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | 55. Freyer, M. W.; Lewis, E. A. Methods Cell Biol. 2008, 84, 79. 56. Peruzzo, R.; Folkers, G.; Scapozza, L. J. Recept. Signal Transduct. Res. 2004, 24, 1. | {"Figure 5 caption": "Figure 5. ITC thermogram of a benzopyrazine derivative, NSC642040. The upper panel show raw data obtained from 10 ul injections of compound at 25 °C. The lower panel display plots of integrated total energy exchanged (as kcal/mol of injected compound) as a function of molar ratio of the compound t... | {"assay_conditions": {"buffer_composition": "50 mM NaOOCH3, 100 mM NaCl, 1 mM DTT", "control_method": "Titration of compounds against buffer to account for heats of dilution and mixing, subtracted from binding data", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-360", "subsequent_volu... | itc | 21134757.json | 50616848 |
50,616,849 | 21,134,757 | Growth factor receptor-bound protein 7 | {
"smiles": "COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(cc2[nH]c1=O)C(=O)c1ccccc1"
} | {
"type": "Kd",
"value": 3060,
"relation": "=",
"unit": "nM"
} | Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | 55. Freyer, M. W.; Lewis, E. A. Methods Cell Biol. 2008, 84, 79. 56. Peruzzo, R.; Folkers, G.; Scapozza, L. J. Recept. Signal Transduct. Res. 2004, 24, 1. | {"Figure 5 caption": "Figure 5. ITC thermogram of a benzopyrazine derivative, NSC642040. The upper panel show raw data obtained from 10 ul injections of compound at 25 °C. The lower panel display plots of integrated total energy exchanged (as kcal/mol of injected compound) as a function of molar ratio of the compound t... | {"assay_conditions": {"buffer_composition": "50 mM NaOOCH3, 100 mM NaCl, 1 mM DTT", "control_method": "Titration of compounds against buffer to account for heats of dilution and mixing, subtracted from binding data", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-360", "subsequent_volu... | itc | 21134757.json | 50616849 |
50,616,850 | 21,134,757 | Growth factor receptor-bound protein 7 | {
"smiles": "COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(cc2[nH]c1=O)C(=O)c1ccccc1"
} | {
"type": "Kd",
"value": 17150,
"relation": "=",
"unit": "nM"
} | Binding affinity to human GRB7 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | 55. Freyer, M. W.; Lewis, E. A. Methods Cell Biol. 2008, 84, 79. 56. Peruzzo, R.; Folkers, G.; Scapozza, L. J. Recept. Signal Transduct. Res. 2004, 24, 1. | {"Figure 5 caption": "Figure 5. ITC thermogram of a benzopyrazine derivative, NSC642040. The upper panel show raw data obtained from 10 ul injections of compound at 25 °C. The lower panel display plots of integrated total energy exchanged (as kcal/mol of injected compound) as a function of molar ratio of the compound t... | {"assay_conditions": {"buffer_composition": "50 mM NaOOCH3, 100 mM NaCl, 1 mM DTT", "control_method": "Titration of compounds against buffer to account for heats of dilution and mixing, subtracted from binding data", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180-360", "subsequent_volu... | itc | 21134757.json | 50616850 |
50,614,287 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC1(C)CC(CC(C)(C)O1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614287 |
50,614,288 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CCN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1"
} | {
"type": "Kd",
"value": 3400,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614288 |
50,614,289 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1"
} | {
"type": "Kd",
"value": 4300,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614289 |
50,614,290 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Fc1cc(NC(=O)C(=O)NCC2CCNCC2)ccc1Cl"
} | {
"type": "Kd",
"value": 3000,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614290 |
50,614,291 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC(C)N1CCC(CC1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 1900,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614291 |
50,614,292 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CCCN1CCC(CC1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 4200,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614292 |
50,614,293 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CN1CCC(CC1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 9400,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614293 |
50,614,294 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614294 |
50,614,295 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC1(C)CC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1"
} | {
"type": "Kd",
"value": 2200,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614295 |
50,614,296 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 760,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614296 |
50,614,337 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1"
} | {
"type": "Kd",
"value": 2600,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614337 |
50,614,338 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "OCCN1CCCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1"
} | {
"type": "Kd",
"value": 3200,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614338 |
50,614,339 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "C[C@H]1CCC[C@@H](C)N1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 1600,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614339 |
50,614,340 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Fc1cc(NC(=O)C(=O)NC2CCNC3(CCC3)C2)ccc1Cl"
} | {
"type": "Kd",
"value": 600,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614340 |
50,614,341 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Fc1cc(NC(=O)C(=O)NC2CCN(C2)C2CCCCC2)ccc1Cl"
} | {
"type": "Kd",
"value": 2400,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614341 |
50,614,342 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Fc1cc(NC(=O)C(=O)NCC2CCN(C2)C2CC2)ccc1Cl"
} | {
"type": "Kd",
"value": 1700,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614342 |
50,614,343 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CCN1CCCC1CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 2100,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614343 |
50,614,344 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 3700,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614344 |
50,614,345 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Fc1cc(NC(=O)C(=O)NCC2NCCc3ccccc23)ccc1Cl"
} | {
"type": "Kd",
"value": 1200,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614345 |
50,614,346 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl"
} | {
"type": "Kd",
"value": 3100,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614346 |
50,614,347 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "Cc1n[nH]c(C)c1CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 4000,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614347 |
50,614,348 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC(C)N1CCCCC1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 2300,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614348 |
50,614,349 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CN1CCCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1"
} | {
"type": "Kd",
"value": 2500,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614349 |
50,614,350 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CN1CCCC(C1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 4200,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614350 |
50,614,351 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CCCN1CCCC(C1)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614351 |
50,614,352 | 21,169,023 | Envelope glycoprotein gp160 | {
"smiles": "CC1(C)CC(CC(C)(C)[N+]1(C)[O-])NC(=O)C(=O)Nc1ccc(Cl)c(F)c1"
} | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.7 Isothermal titration calorimetry": "Isothermal titration calorimetric experiments were performed using a high-precision VP-ITC titration calorimetric system from MicroCal LLC. (Northampton, MA). The calorimetric cell (~1.4 mL), containing gp120 at a concentration of about 2 uM dissolved in PBS, pH 7.4 (Ro... | {"assay_conditions": {"buffer_composition": "PBS, 2% DMSO", "control_method": "Heats of dilution subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 21169023.json | 50614352 |
50,976,151 | 21,235,241 | Pantothenate synthetase | {
"smiles": "COc1ccc2[nH]ccc2c1"
} | {
"type": "Kd",
"value": 1100000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase ATP-binding site by ITC method | [
"main"
] | [] | none | {"Results Section (Page 922)": "Isothermal titration calorimetry (ITC) confirmed the binding of the fragment with a Kd value of 1.1 mM, and its precise binding mode was determined by X-ray crystallography to a resolution of 1.6 Å. The fragment was found to occupy the adenine pocket of the ATP-binding site and was selec... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 21235241.json | 50976151 |
50,976,138 | 21,235,241 | Pantothenate synthetase | {
"smiles": "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O"
} | {
"type": "Kd",
"value": 380000,
"relation": "=",
"unit": "nM"
} | Competitive inhibition of Mycobacterium tuberculosis Pantothenate synthetase by ITC method | [] | [] | none | {} | null | itc | 21235241.json | 50976138 |
50,922,461 | 21,371,789 | Serine hydroxymethyltransferase, cytosolic | {
"smiles": "Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1"
} | {
"type": "Kd",
"value": 16900,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant Serine hydroxymethyltransferase, cytosolic by isothermal titration calorimetry | [
"main"
] | [] | [14] T.F. Fu, J.N. Scarsdale, G. Kazanina, V. Schirch, H.T. Wright, Location of the pteroylpolyglutamate-binding site on rabbit cytosolic serine hydroxymethyltransferase, J. Biol. Chem. 278 (2003) 2645–2653. | {"Figure 2 Caption": "Fig. 2. Microcalorimetric titrations of hcSHMT with pemetrexed. Upper panel: Raw ITC data. Titration of 40 uM SHMT (per monomer) with pemetrexed (800 uM). Lower panel: Integrated peak areas (black circles) and fit with the one-binding-site model of ORIGIN provided by MicroCal (continuous line). De... | {"assay_conditions": {"buffer_composition": "50 mM glycine", "control_method": "Data were corrected for heat changes from the injection of the ligand into the titration buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, ... | itc | 21371789.json | 50922461 |
50,629,975 | 21,392,992 | L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase | {
"smiles": "N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 48.5,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis recombinant MBP-tagged MshC by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Results Section": "Thus we next used isothermal titration calorimetry (ITC) to measure equilibrium association constants, and Saturation Transfer Difference (STD)17 NMR and NOESY or transferred NOESY (trNOESY) experiments to compare the mode of binding of CysSA versus AspSA. First, ITC measurements showed CysSA to bi... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 21392992.json | 50629975 |
50,638,679 | 21,438,527 | Albumin | {
"smiles": "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O"
} | {
"type": "Kd",
"value": 2000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human serum albumin at 20 degC by isothermal titration calorimetry analysis | [
"main"
] | [] | none | {"ITC Methods Section": "ITC. Lyophilized powder stocks of hAAG and HSA (Sigma) were dissolved into sample buffer (50 mM HEPES [pH 7.2], 150 mM NaCl, 0.005% Tween-20, and 5% DMSO), and the resulting 300 uM hAAG and HSA samples, as well as a 100 uM rAAG (Calbioreagents) stock, were transferred to individual 6-8 kDa mole... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl, 0.005% Tween-20, 5% DMSO", "control_method": "Titration of sample stock solutions into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "1.7-4", "total_count": null}, "pH": 7.2, "... | itc | 21438527.json | 50638679 |
50,638,680 | 21,438,527 | Albumin | {
"smiles": "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1"
} | {
"type": "Kd",
"value": 5500,
"relation": "=",
"unit": "nM"
} | Binding affinity to human serum albumin at 20 degC by isothermal titration calorimetry analysis | [
"main"
] | [] | none | {"ITC Methods Section": "ITC. Lyophilized powder stocks of hAAG and HSA (Sigma) were dissolved into sample buffer (50 mM HEPES [pH 7.2], 150 mM NaCl, 0.005% Tween-20, and 5% DMSO), and the resulting 300 uM hAAG and HSA samples, as well as a 100 uM rAAG (Calbioreagents) stock, were transferred to individual 6-8 kDa mole... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl, 0.005% Tween-20, 5% DMSO", "control_method": "Titration of sample stock solutions into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "1.7-4", "total_count": null}, "pH": 7.2, "... | itc | 21438527.json | 50638680 |
50,662,742 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 1900,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662742 |
50,662,743 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c3ccccc3)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662743 |
50,662,744 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c3ccc(Cl)cc3)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662744 |
50,662,745 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 130,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662745 |
50,662,746 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 13000,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662746 |
50,662,747 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662747 |
50,662,748 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CNC(=O)c2ccc(F)cc2)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 1760,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662748 |
50,662,749 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 1200,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662749 |
50,662,750 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 480,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662750 |
50,662,751 | 21,561,770 | Myelin-associated glycoprotein | {
"smiles": "COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CNC(=O)c2ccc(F)cc2)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O"
} | {
"type": "Kd",
"value": 15,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry | [] | [] | none | {} | null | itc | 21561770.json | 50662751 |
50,654,956 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N... | {
"type": "Kd",
"value": 47.6,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654956 |
50,654,957 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N... | {
"type": "Kd",
"value": 1600,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654957 |
50,654,958 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N... | {
"type": "Kd",
"value": 52.6,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654958 |
50,654,959 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3... | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654959 |
50,654,960 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)OC[C@@H]... | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654960 |
50,654,961 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O... | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654961 |
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