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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,470,071 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 303,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD4 bromodomain 2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470071 |
50,470,075 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470075 |
50,470,082 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "CC(=O)NCCCCn1c2CCNC(=O)c2c2ccccc12"
} | {
"type": "Kd",
"value": 8600,
"relation": "=",
"unit": "nM"
} | Binding affinity to recombinant poly-His-tagged BRD2 bromodomain 1 (unknown origin) by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | Reference 27 not found in bibliography | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470082 |
50,470,081 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "CC(=O)NCCCCn1c2CCNC(=O)c2c2ccccc12"
} | {
"type": "Kd",
"value": 300000,
"relation": ">",
"unit": "nM"
} | Binding affinity to recombinant poly-His-tagged BRD2 bromodomain 2 (unknown origin) by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470081 |
50,470,080 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "CC(=O)NCCCCn1c2CCNC(=O)c2c2ccccc12"
} | {
"type": "Kd",
"value": 3400,
"relation": "=",
"unit": "nM"
} | Binding affinity to recombinant poly-His-tagged BRD4 bromodomain 1 (unknown origin) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470080 |
50,470,079 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "CC(=O)NCCCCn1c2CCNC(=O)c2c2ccccc12"
} | {
"type": "Kd",
"value": 300000,
"relation": ">",
"unit": "nM"
} | Binding affinity to recombinant poly-His-tagged BRD4 bromodomain 2 (unknown origin) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470079 |
324,058 | 26,598,975 | Protein arginine N-methyltransferase 6 | {
"smiles": "CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN"
} | {
"type": "Kd",
"value": 6,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) was performed at 25 °C in a Nano ITC instrument (TA Instruments, USA). The cell was loaded with 25 μM PRMT6, 100 μM SAMand 2.5% DMSO in 50 mM Tris-HCl (pH 8.5) containing 150 mM NaCl. The syringe wasloaded with 200 μM MS023, 100 μM SAM and 2.5% DMSO prepared in... | [
"main"
] | [] | none | {"Figure 2 Caption (Page E)": "(B) Isothermal titration calorimetry (ITC) was used to assess binding of PRMT6 to MS023 (Kd = 6 nM). (C) Differential scanning fluorimetry (DSF) was used to confirm the binding of PRMT6 to MS023. Experiments were performed for PRMT6 (●) in the absence of any compound as a control (Tm = 52... | {"assay_conditions": {"buffer_composition": "50 mM Tris-HCl, 150 mM NaCl, 2.5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "total_count": "25"}, "pH": 8.5, "reference_cell_content": null, "stirring_speed": null, "temperature... | itc | 26598975.json | 324058 |
51,218,805 | 26,685,880 | Structural capsid protein | {
"smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O"
} | {
"type": "Kd",
"value": 3000,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) by isothermal titration calorimetry | [
"main"
] | [] | (22) Bartonova, V.; Igonet, S.; Sticht, J.; Glass, B.; Habermann, A.; Vaney, M. C.; Sehr, P.; Lewis, J.; Rey, F. A.; Krausslich, H. G. Residues in the HIV-1 capsid assembly inhibitor binding site are essential for maintaining the assembly-competent quaternary structure of the capsid protein. J. Biol. Chem. 2008, 283 (4... | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. The binding characteristics of CAI peptide were det... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218805 |
51,218,807 | 26,685,880 | Structural capsid protein | {
"smiles": "CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(C)[nH]c2ccccc12)c1ccccc1"
} | {
"type": "Kd",
"value": 2200,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 NL4-3 capsid N-terminal domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Figure 6 Data (Panel A)": "KD = 4.0 ± 0.5 uM; ΔH = -12.5 ± 0.2 kcal·mol⁻¹; -TΔS = 5.1 ± 0.3 kcal·mol⁻¹", "Figure 6 Data (Panel B)": "KD = 3.0 ± 0... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218807 |
51,218,821 | 26,685,880 | Structural capsid protein | {
"smiles": "CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1"
} | {
"type": "Kd",
"value": 38,
"relation": "=",
"unit": "nM"
} | Binding affinity to HIV1 NL4-3 dimeric capsid C-terminal domain (146 to 231 residues) by isothermal titration calorimetry | [
"main"
] | [] | (22) Bartonova, V.; Igonet, S.; Sticht, J.; Glass, B.; Habermann, A.; Vaney, M. C.; Sehr, P.; Lewis, J.; Rey, F. A.; Krausslich, H. G. Residues in the HIV-1 capsid assembly inhibitor binding site are essential for maintaining the assembly-competent quaternary structure of the capsid protein. J. Biol. Chem. 2008, 283 (4... | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. The binding characteristics of CAI peptide were det... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218821 |
51,218,804 | 26,685,880 | Structural capsid protein | {
"smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O"
} | {
"type": "Kd",
"value": 4000,
"relation": "=",
"unit": "nM"
} | Binding affinity to full length HIV1 NL4-3 capsid (1 to 231 residues) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Figure 6 Data (Panel A)": "KD = 4.0 ± 0.5 uM; ΔH = -12.5 ± 0.2 kcal·mol⁻¹; -TΔS = 5.1 ± 0.3 kcal·mol⁻¹", "Figure 6 Data (Panel B)": "KD = 3.0 ± 0... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218804 |
51,218,820 | 26,685,880 | Structural capsid protein | {
"smiles": "CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Binding affinity to full length HIV1 NL4-3 capsid (1 to 231 residues) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Figure 6 Data (Panel A)": "KD = 4.0 ± 0.5 uM; ΔH = -12.5 ± 0.2 kcal·mol⁻¹; -TΔS = 5.1 ± 0.3 kcal·mol⁻¹", "Figure 6 Data (Panel B)": "KD = 3.0 ± 0... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218820 |
51,218,806 | 26,685,880 | Structural capsid protein | {
"smiles": "CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(C)[nH]c2ccccc12)c1ccccc1"
} | {
"type": "Kd",
"value": 2800,
"relation": "=",
"unit": "nM"
} | Binding affinity to full length HIV1 NL4-3 capsid by isothermal titration calorimetry | [
"main"
] | [] | (22) Bartonova, V.; Igonet, S.; Sticht, J.; Glass, B.; Habermann, A.; Vaney, M. C.; Sehr, P.; Lewis, J.; Rey, F. A.; Krausslich, H. G. Residues in the HIV-1 capsid assembly inhibitor binding site are essential for maintaining the assembly-competent quaternary structure of the capsid protein. J. Biol. Chem. 2008, 283 (4... | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. The binding characteristics of CAI peptide were det... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218806 |
51,218,823 | 26,685,880 | Structural capsid protein | {
"smiles": "CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1"
} | {
"type": "Kd",
"value": 135,
"relation": "=",
"unit": "nM"
} | Binding affinity to full length HIV1 NL4-3 dimeric capsid (1 to 231 residues) by isothermal titration calorimetry | [
"main"
] | [] | (22) Bartonova, V.; Igonet, S.; Sticht, J.; Glass, B.; Habermann, A.; Vaney, M. C.; Sehr, P.; Lewis, J.; Rey, F. A.; Krausslich, H. G. Residues in the HIV-1 capsid assembly inhibitor binding site are essential for maintaining the assembly-competent quaternary structure of the capsid protein. J. Biol. Chem. 2008, 283 (4... | {"Figure 6 Caption": "Figure 6. Isothermal titrations of CAI (A,B) and compound 33 (C,D) to HIV-1 CA or CA CTD. Experimental details are described in Experimental Section.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. The binding characteristics of CAI peptide were det... | {"assay_conditions": {"buffer_composition": "30 mM MES, 10% glycerol, 2 mM 2-mercaptoethanol, 2% DMSO", "control_method": "Titration of ligand into buffer alone", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": 6.0, "reference_cell_... | itc | 26685880.json | 51218823 |
50,474,711 | 26,701,186 | Bromodomain-containing protein 4 | {
"smiles": "COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1"
} | {
"type": "Kd",
"value": 1400,
"relation": "=",
"unit": "nM"
} | Inhibition of human BRD4 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26701186.json | 50474711 |
50,474,712 | 26,701,186 | CREB-binding protein | {
"smiles": "C[C@@H](Cn1c(CCc2ccccc2)nc2cc(ccc12)-c1c(C)noc1C)N1CCOCC1"
} | {
"type": "Kd",
"value": 21,
"relation": "=",
"unit": "nM"
} | Inhibition of human CREBBP expressed in competent escherichia coli BL21(DE3)-R3-pRARE2 cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26701186.json | 50474712 |
50,474,713 | 26,701,186 | CREB-binding protein | {
"smiles": "CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1"
} | {
"type": "Kd",
"value": 151,
"relation": "=",
"unit": "nM"
} | Inhibition of human CREBBP expressed in competent escherichia coli BL21(DE3)-R3-pRARE2 cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26701186.json | 50474713 |
50,474,710 | 26,701,186 | CREB-binding protein | {
"smiles": "COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1"
} | {
"type": "Kd",
"value": 390,
"relation": "=",
"unit": "nM"
} | Inhibition of human His6-tagged CREBBP expressed in competent Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26701186.json | 50474710 |
50,474,714 | 26,701,186 | Histone acetyltransferase p300 | {
"smiles": "CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1"
} | {
"type": "Kd",
"value": 167,
"relation": "=",
"unit": "nM"
} | Inhibition of human p300 expressed in competent escherichia coli BL21(DE3)-R3-pRARE2 cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26701186.json | 50474714 |
50,886,179 | 26,702,435 | Transcription activator BRG1 | {
"smiles": "Oc1ccccc1C(=O)C=CN1C[C@H]2C[C@@H]1CN2c1ccccn1"
} | {
"type": "Kd",
"value": 89,
"relation": "=",
"unit": "nM"
} | Reverse ITC (compound as receptor). Domain start/stop: L1451-E1580 | [] | [] | none | {} | null | itc | 26702435.json | 50886179 |
50,886,178 | 26,702,435 | Protein polybromo-1 | {
"smiles": "Oc1ccccc1C(=O)C=CN1C[C@H]2C[C@@H]1CN2c1ccccn1"
} | {
"type": "Kd",
"value": 48,
"relation": "=",
"unit": "nM"
} | Reverse ITC (compound as receptor). Domain start/stop: S613-D734 | [] | [] | none | {} | null | itc | 26702435.json | 50886178 |
50,467,244 | 26,727,270 | Protein S100-B | {
"smiles": "NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1"
} | {
"type": "Kd",
"value": 50000,
"relation": "=",
"unit": "nM"
} | Binding affinity to recombinant rat calcium loaded S100-B by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26727270.json | 50467244 |
50,472,558 | 26,731,131 | Histone acetyltransferase KAT2B | {
"smiles": "CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC1CCOCC1"
} | {
"type": "Kd",
"value": 6800,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His-tagged PCAF (715 to 831 residues) (unknown origin) expressed in Escherichia coli Rosetta cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds identified as PCAF binders. a) Chemical structures of three in-house available compounds that contain the fragment-related Kac mimetic scaffolds. b) Average Tm shift values from triplicate experiments for the selected compounds. c) ITC binding data for the interactions between ... | {"assay_conditions": {"buffer_composition": "25 mM HEPES, 150 mM NaCl, 0.5 mM TCEP", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 26731131.json | 50472558 |
50,472,559 | 26,731,131 | Histone acetyltransferase KAT2B | {
"smiles": "Cc1cc(=O)n(C)c2cc(NS(C)(=O)=O)ccc12"
} | {
"type": "Kd",
"value": 20980,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His-tagged PCAF (715 to 831 residues) (unknown origin) expressed in Escherichia coli Rosetta cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds identified as PCAF binders. a) Chemical structures of three in-house available compounds that contain the fragment-related Kac mimetic scaffolds. b) Average Tm shift values from triplicate experiments for the selected compounds. c) ITC binding data for the interactions between ... | {"assay_conditions": {"buffer_composition": "25 mM HEPES, 150 mM NaCl, 0.5 mM TCEP", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 26731131.json | 50472559 |
50,482,272 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1ccc(F)cc1"
} | {
"type": "Kd",
"value": 1234,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482272 |
50,482,274 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Cl)ccc4OC)ccc1c23"
} | {
"type": "Kd",
"value": 180,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482274 |
50,482,275 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23"
} | {
"type": "Kd",
"value": 137,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482275 |
50,482,276 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCCCCNC(=O)OC(C)(C)C"
} | {
"type": "Kd",
"value": 421,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482276 |
50,482,282 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCCNS(=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23"
} | {
"type": "Kd",
"value": 224,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482282 |
50,482,481 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCCCN1CCN(C)CC1"
} | {
"type": "Kd",
"value": 3751,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482481 |
50,482,484 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23"
} | {
"type": "Kd",
"value": 275,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482484 |
50,482,485 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1ccccc1C(O)=O"
} | {
"type": "Kd",
"value": 392,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482485 |
50,482,519 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(NS(=O)(=O)C4CCCCC4)ccc1c23"
} | {
"type": "Kd",
"value": 255,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482519 |
50,482,521 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4)ccc1c23"
} | {
"type": "Kd",
"value": 390,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482521 |
50,482,538 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NC1CCCCC1"
} | {
"type": "Kd",
"value": 124,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482538 |
50,482,539 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCCCS(=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23"
} | {
"type": "Kd",
"value": 218,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482539 |
50,482,540 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCC1CCN(CC1)C(C)=O"
} | {
"type": "Kd",
"value": 2340,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482540 |
50,482,543 | 26,731,490 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 34,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {"error": "CUDA out of memory. Tried to allocate 3.03 GiB. GPU 0 has a total capacity of 79.22 GiB of which 2.10 GiB is free. Process 3774929 has 6.98 GiB memory in use. Including non-PyTorch memory, this process has 70.12 GiB memory in use. Of the allocated memory 62.94 GiB is allocated by PyTorch, and 6.51 GiB is res... | null | itc | 26731490.json | 50482543 |
50,487,431 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 2900,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, S066−S073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487431 |
50,487,432 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1"
} | {
"type": "Kd",
"value": 4900,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, S066−S073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487432 |
50,487,433 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1ccc(F)c(c1)S(=O)(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 6100,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, S066−S073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487433 |
50,487,434 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1cccc(OCC(N)=O)c1"
} | {
"type": "Kd",
"value": 41000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, S066−S073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487434 |
50,487,435 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc1cccc(c1)C(N)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, S066−S073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487435 |
50,487,436 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 2400,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26731611.json | 50487436 |
50,487,437 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1"
} | {
"type": "Kd",
"value": 11000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26731611.json | 50487437 |
50,487,438 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1ccc(F)c(c1)S(=O)(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 18000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26731611.json | 50487438 |
50,487,439 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1cccc(OCC(N)=O)c1"
} | {
"type": "Kd",
"value": 23000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26731611.json | 50487439 |
50,487,440 | 26,731,611 | Bromodomain-containing protein 3 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc1cccc(c1)C(N)=O"
} | {
"type": "Kd",
"value": 19000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26731611.json | 50487440 |
50,487,416 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 240,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487416 |
50,487,417 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1"
} | {
"type": "Kd",
"value": 460,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487417 |
50,487,418 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 810,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487418 |
50,487,419 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1"
} | {
"type": "Kd",
"value": 7900,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487419 |
50,487,420 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)c1"
} | {
"type": "Kd",
"value": 7200,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487420 |
50,487,421 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 5700,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487421 |
50,487,422 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1cc(ccc1C)S(=O)(=O)NC"
} | {
"type": "Kd",
"value": 9200,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487422 |
50,487,423 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)C(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 6800,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487423 |
50,487,424 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)N1CCc2ccc(cc12)S(=O)(=O)NC"
} | {
"type": "Kd",
"value": 7400,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487424 |
50,487,425 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1ccc(F)c(c1)S(=O)(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487425 |
50,487,426 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCN(CC)S(=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c(O)cc1C"
} | {
"type": "Kd",
"value": 880,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487426 |
50,487,427 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1cccc(OCC(N)=O)c1"
} | {
"type": "Kd",
"value": 5800,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487427 |
50,487,428 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc1cc(ccc1O)S(=O)(=O)Nc1ccccc1OC"
} | {
"type": "Kd",
"value": 3900,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487428 |
50,487,429 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)N(C)Cc1cccc(c1)C(N)=O"
} | {
"type": "Kd",
"value": 12000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487429 |
50,487,430 | 26,731,611 | Bromodomain-containing protein 4 | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)NC"
} | {
"type": "Kd",
"value": 6800,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487430 |
50,487,441 | 26,731,611 | Peregrin | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 38000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRPF1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487441 |
50,487,442 | 26,731,611 | Peregrin | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1"
} | {
"type": "Kd",
"value": 5900,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRPF1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487442 |
50,487,443 | 26,731,611 | Peregrin | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1"
} | {
"type": "Kd",
"value": 48000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRPF1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487443 |
50,487,444 | 26,731,611 | Peregrin | {
"smiles": "CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)c1"
} | {
"type": "Kd",
"value": 36000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRPF1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487444 |
50,487,445 | 26,731,611 | Peregrin | {
"smiles": "CCc1c([nH]c(C)c1C(C)=O)C(=O)NC"
} | {
"type": "Kd",
"value": 30000,
"relation": "=",
"unit": "nM"
} | Binding affinity to partial length human BRPF1 by isothermal titration calorimetry | [
"main"
] | [] | (24) Keller, S.; Vargas, C.; Zhao, H.; Piszczek, G.; Brautigam, C. A.; Schuck, P. High-precision isothermal titration calorimetry with automated peak-shape analysis. Anal. Chem. 2012, 84, 5066−5073. (25) Houtman, J. C. D.; Brown, P. H.; Bowden, B.; Yamaguchi, H.; Appella, E.; Samelson, L. E.; Schuck, P. Studying multis... | {"ITC Data Analysis (Methods Section)": "According to Microcal’s manual “ITC Data Analysis in Origin” (September 1998) as a function describing the sum of heat of each individual injection. A correction term was included to compensate for displacement of volume of the sample cell in the course of subsequent injections ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "12", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 26731611.json | 50487445 |
339,342 | 26,808,391 | Aurora kinase B | {
"smiles": "CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C"
} | {
"type": "Kd",
"value": 1140,
"relation": "=",
"unit": "nM"
} | Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 uM protein (Aurora A/B kinases) was titrated against 100 uM ligand (felodipine/ PTK66) in each case at 25 °C. Proteins and the ligandswere diluted in the final dialysate (20 mM Tris-HCl, pH 8.0, 0.2 mM EDTA and 100 mM KCl)... | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry (ITC) section": "Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 uM protein (Aurora A/B kinases) was titrated against 100 uM ligand (felodipine/ PTK66) in each case at 25 °C. Proteins and the ligands were diluted in the final dialysate... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 0.2 mM EDTA, 100 mM KCl", "control_method": "Dilutions of 100 uM felodipine/PTK66 in dialysate containing equal percentage of DMSO served as controls", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null... | itc | 26808391.json | 339342 |
339,343 | 26,808,391 | Aurora kinase B | {
"smiles": "Cc1cc(O)cc(O)c1\\N=N\\c1nccs1"
} | {
"type": "Kd",
"value": 1750,
"relation": "=",
"unit": "nM"
} | Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 uM protein (Aurora A/B kinases) was titrated against 100 uM ligand (felodipine/ PTK66) in each case at 25 °C. Proteins and the ligandswere diluted in the final dialysate (20 mM Tris-HCl, pH 8.0, 0.2 mM EDTA and 100 mM KCl)... | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry (ITC) section": "Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 uM protein (Aurora A/B kinases) was titrated against 100 uM ligand (felodipine/ PTK66) in each case at 25 °C. Proteins and the ligands were diluted in the final dialysate... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 0.2 mM EDTA, 100 mM KCl", "control_method": "Dilutions of 100 uM felodipine/PTK66 in dialysate containing equal percentage of DMSO served as controls", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null... | itc | 26808391.json | 339343 |
339,344 | 26,808,391 | Aurora kinase B | {
"smiles": "Cc1cc(O)cc(O)c1\\N=N\\c1nccs1"
} | {
"type": "Kd",
"value": 500,
"relation": "=",
"unit": "nM"
} | Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 uM protein (Aurora A/B kinases) was titrated against 100 uM ligand (felodipine/ PTK66) in each case at 25 °C. Proteins and the ligandswere diluted in the final dialysate (20 mM Tris-HCl, pH 8.0, 0.2 mM EDTA and 100 mM KCl)... | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry (ITC) section": "Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 uM protein (Aurora A/B kinases) was titrated against 100 uM ligand (felodipine/ PTK66) in each case at 25 °C. Proteins and the ligands were diluted in the final dialysate... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 0.2 mM EDTA, 100 mM KCl", "control_method": "Dilutions of 100 uM felodipine/PTK66 in dialysate containing equal percentage of DMSO served as controls", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null... | itc | 26808391.json | 339344 |
50,485,232 | 26,824,386 | Protein arginine N-methyltransferase 6 | {
"smiles": "NCCN1CCC(Cc2ccccc2)CC1"
} | {
"type": "Kd",
"value": 970,
"relation": "=",
"unit": "nM"
} | Binding affinity to Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells by ITC method | [
"main"
] | [] | (20) Murray, C. W.; Verdonk, M. L. The consequences of translational and rotational entropy lost by small molecules on binding to proteins. J. Comput.-Aided Mol. Des. 2002, 16, 741−53. | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. Isothermal titration calorimetry (ITC) was performed at 25 °C in a Nano ITC instrument (TA Instruments, USA). The cell was loaded with 33 uM PRMT6 and 3.3% DMSO in PBS buffer. The syringe was loaded with 100 uM fragment 7 and... | {"assay_conditions": {"buffer_composition": "PBS, 3.3% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "total_count": "25"}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analy... | itc | 26824386.json | 50485232 |
50,504,441 | 26,914,985 | Bromodomain-containing protein 4 | {
"smiles": "COc1cc(c(OC)cc1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 20000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human BRD4-BD1 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504441 |
50,504,442 | 26,914,985 | Bromodomain-containing protein 4 | {
"smiles": "COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 20000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human BRD4-BD1 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504442 |
50,504,447 | 26,914,985 | Bromodomain-containing protein 7 | {
"smiles": "COc1cc(c(OC)cc1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 239,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD7 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504447 |
50,503,916 | 26,914,985 | Bromodomain-containing protein 9 | {
"smiles": "COc1cc(c(OC)cc1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 14,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD9 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. ITC analysis of compounds 1 and 2 (T = 293.15 K). (a) Compound 1 binds with a KD value of 15.4 nM (ΔH = −12.1 kcal/mol) and (b) 2 binds with a KD value of 14.1 nM (ΔH = −11.2 kcal/mol).", "Results Section": "Finally, binding affinities of 1 and 2 toward BRD9 were measured by isothermal t... | {"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": "20"}, "data_analysis": {"bind... | itc | 26914985.json | 50503916 |
50,503,917 | 26,914,985 | Bromodomain-containing protein 9 | {
"smiles": "COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 15,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD9 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. ITC analysis of compounds 1 and 2 (T = 293.15 K). (a) Compound 1 binds with a KD value of 15.4 nM (ΔH = −12.1 kcal/mol) and (b) 2 binds with a KD value of 14.1 nM (ΔH = −11.2 kcal/mol).", "Results Section": "Finally, binding affinities of 1 and 2 toward BRD9 were measured by isothermal t... | {"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": "20"}, "data_analysis": {"bind... | itc | 26914985.json | 50503917 |
50,504,434 | 26,914,985 | Chromatin remodeling regulator CECR2 | {
"smiles": "COc1cc(c(OC)cc1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504434 |
50,504,435 | 26,914,985 | Chromatin remodeling regulator CECR2 | {
"smiles": "COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 187,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504435 |
50,504,356 | 26,914,985 | Bromodomain-containing protein 7 | {
"smiles": "CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c1ccc(Cl)cc1)c1ccc2c(C)cc(=O)n(C)c2c1"
} | {
"type": "Kd",
"value": 909,
"relation": "=",
"unit": "nM"
} | Inhibition of human BRD7 by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504356 |
50,504,362 | 26,914,985 | Bromodomain-containing protein 9 | {
"smiles": "CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c1ccc(Cl)cc1)c1ccc2c(C)cc(=O)n(C)c2c1"
} | {
"type": "Kd",
"value": 99,
"relation": "=",
"unit": "nM"
} | Inhibition of human BRD9 isoform 1 by VP-ITC method | [] | [] | none | {} | null | itc | 26914985.json | 50504362 |
51,218,848 | 26,944,615 | Transcription factor 4 | {
"smiles": "Cc1ccc(\\C=N\\NC(=O)c2ccccc2Oc2ccccc2)o1"
} | {
"type": "Kd",
"value": 450,
"relation": "=",
"unit": "nM"
} | Inhibition of His6 tagged Tcf4 1-53/beta catenin (unknown origin) interaction by VP-ITC titration calorimeter method | [] | [] | none | {} | null | itc | 26944615.json | 51218848 |
50,491,985 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)CNC(=O)NCc1ccc(cc1)-c1ccncc1"
} | {
"type": "Kd",
"value": 97300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491985 |
50,491,986 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)CNC(=O)NCc1ccccc1"
} | {
"type": "Kd",
"value": 97300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491986 |
50,491,989 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1"
} | {
"type": "Kd",
"value": 22700,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491989 |
50,491,990 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@H]1c1ccccc1SC"
} | {
"type": "Kd",
"value": 410,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491990 |
50,491,993 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1"
} | {
"type": "Kd",
"value": 1200,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491993 |
50,491,994 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1"
} | {
"type": "Kd",
"value": 2800,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491994 |
50,491,995 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1"
} | {
"type": "Kd",
"value": 5400,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491995 |
50,491,999 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1"
} | {
"type": "Kd",
"value": 5120,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50491999 |
50,492,000 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)CNC(=O)NCc1ccc(N)cc1"
} | {
"type": "Kd",
"value": 10000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492000 |
50,492,002 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1"
} | {
"type": "Kd",
"value": 57600,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492002 |
50,492,003 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(N)cc1"
} | {
"type": "Kd",
"value": 8800,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492003 |
50,492,005 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1"
} | {
"type": "Kd",
"value": 34100,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492005 |
50,492,006 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C"
} | {
"type": "Kd",
"value": 13,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492006 |
50,492,007 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)CNC(=O)NCc1cccc(c1)-c1ccncc1N"
} | {
"type": "Kd",
"value": 92500,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492007 |
50,492,009 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CCOC(=O)CNC(=O)NCc1cccc(c1)-c1cccnc1"
} | {
"type": "Kd",
"value": 127000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492009 |
50,492,010 | 26,950,392 | Peptidyl-prolyl cis-trans isomerase D | {
"smiles": "CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC"
} | {
"type": "Kd",
"value": 82000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. ITC profiles for the binding of selected compounds to CypD. (a) Compound 4, (b) Compound 10, (c) Compound 12, (d) Compound 14, (e) Compound 11, and (f) Compound 19. The top panel shows the raw calorimetric data obtained upon titration of CypD with each ligand; the bottom panel shows the ... | {"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": "25"}, "data_analysis": {"bind... | itc | 26950392.json | 50492010 |
50,501,856 | 27,031,670 | Kelch-like ECH-associated protein 1 | {
"smiles": "COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1"
} | {
"type": "Kd",
"value": 1.3,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 2 caption": "Figure 2. Structure-driven elaboration of fragment 1. (a) Overlay of fragments 1 and 2 bound to the Kelch domain in the context of the elaborated compound 4. The benzotriazole superposes well with the heterocyclic system of fragment 2. Protein−ligand hydrogen bonds are depicted by dashed lines. (b... | {"assay_conditions": {"buffer_composition": "50 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES)-NaOH, 100 mM NaCl, 1 mM TCEP, 5% DMSO", "control_method": "Heats of dilution were estimated using the final injections of each individual titration and subtracted before data analysis", "injection_parameters": ... | itc | 27031670.json | 50501856 |
50,501,857 | 27,031,670 | Kelch-like ECH-associated protein 1 | {
"smiles": "CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1"
} | {
"type": "Kd",
"value": 670,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 2 caption": "Figure 2. Structure-driven elaboration of fragment 1. (a) Overlay of fragments 1 and 2 bound to the Kelch domain in the context of the elaborated compound 4. The benzotriazole superposes well with the heterocyclic system of fragment 2. Protein−ligand hydrogen bonds are depicted by dashed lines. (b... | {"assay_conditions": {"buffer_composition": "50 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES)-NaOH, 100 mM NaCl, 1 mM TCEP, 5% DMSO", "control_method": "Heats of dilution were estimated using the final injections of each individual titration and subtracted before data analysis", "injection_parameters": ... | itc | 27031670.json | 50501857 |
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