PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1luq | 0.96 | 2,003 | BTN | B | 5200 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1lv8 | 2.3 | 2,003 | 9PP | A | 3001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P55859,P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lv8 | 2.3 | 2,003 | 9PP | B | 3002 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P55859,P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lv8 | 2.3 | 2,003 | 9PP | C | 3003 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P55859,P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lv8 | 2.3 | 2,003 | 9PP | D | 3006 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P55859,P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lv8 | 2.3 | 2,003 | 9PP | E | 3004 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P55859,P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lv8 | 2.3 | 2,003 | 9PP | F | 3005 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P55859,P55859 | PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lvu | 2.05 | 2,003 | 9PP | F | 6600 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lvu | 2.05 | 2,003 | 9PP | E | 6500 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lvu | 2.05 | 2,003 | 9PP | D | 6400 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lvu | 2.05 | 2,003 | 9PP | B | 6200 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lvu | 2.05 | 2,003 | 9PP | A | 6100 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lvu | 2.05 | 2,003 | 9PP | C | 6300 | kd | = | 4.8 | uM | -5.318759 | MOAD | Kd=4.8uM | P55859,P55859 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)([O-])[O-] | 300.215 | -1.733 | 168.06 | 5 | 20 | 2 | 10 | 0.608806 |
1lwl | 2.2 | 2,002 | DSO | A | 900 | kd | ~ | 0.02 | uM | -7.69897 | MOAD | Kd~0.02uM | P00183 | Cytochrome P450-cam | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCNC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cccc12 | 539.786 | 5.8573 | 78.51 | 13 | 38 | 2 | 4 | 0.312773 |
1lxc | 2.4 | 2,002 | AYM | A | 302 | ic50 | = | 0.37 | uM | -6.431798 | MOAD | ic50=0.37uM | P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1 | 320.396 | 2.8273 | 64.15 | 4 | 24 | 1 | 4 | 0.751874 |
1lxc | 2.4 | 2,002 | AYM | B | 402 | ic50 | = | 0.37 | uM | -6.431798 | MOAD | ic50=0.37uM | P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1 | 320.396 | 2.8273 | 64.15 | 4 | 24 | 1 | 4 | 0.751874 |
1ly3 | 1.9 | 2,002 | COG | A | 307 | ic50 | = | 87 | nM | -7.060481 | MOAD | ic50=87.0nM | P16184 | DIHYDROFOLATE REDUCTASE | COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1 | 339.399 | 2.4478 | 99.52 | 5 | 25 | 2 | 7 | 0.736218 |
1ly4 | 2.1 | 2,002 | COQ | A | 307 | ic50 | = | 76 | nM | -7.119186 | MOAD | ic50=76.0nM | P16184 | DIHYDROFOLATE REDUCTASE | COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1 | 340.387 | 1.8428 | 112.41 | 5 | 25 | 2 | 8 | 0.723322 |
1lyb | 2.5 | 1,994 | IVA-STA | I | 1-6 | ki | = | 3.8 | pM | -11.420216 | MOAD | Ki=3.8pM | P07339,P07339 | CATHEPSIN D,CATHEPSIN D | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
1lyb | 2.5 | 1,994 | IVA-STA | J | 1-6 | ki | = | 3.8 | pM | -11.420216 | MOAD | Ki=3.8pM | P07339,P07339 | CATHEPSIN D,CATHEPSIN D | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
1lyx | 1.9 | 2,003 | PGA | A | 401 | ki | = | 0.029 | mM | -4.537602 | MOAD | Ki=0.029mM | Q07412 | Triosephosphate Isomerase | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
1lzq | 2.2 | 2,003 | 0ZQ | A | 201 | ki | = | 4.1 | nM | -8.387216 | MOAD | Ki=4.1nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | CC(C)(C)OC(=O)N[C@H](CC[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 | 687.838 | 0.9149 | 196.36 | 19 | 50 | 5 | 7 | 0.12351 |
1m01 | 2.1 | 2,003 | NAG | A | 507 | kd | = | 3 | mM | -2.522879 | MOAD | Kd=3.0mM | O85361 | Beta-N-acetylhexosaminidase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
1m0b | 2.45 | 2,004 | 0ZQ | B | 201 | ki | = | 1.53 | nM | -8.815309 | MOAD | Ki=1.53nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | CC(C)(C)OC(=O)N[C@H](CC[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 | 687.838 | 0.9149 | 196.36 | 19 | 50 | 5 | 7 | 0.12351 |
1m0n | 2.2 | 2,002 | HCP | A | 434 | ki | = | 6 | mM | -2.221849 | MOAD | Ki=6.0mM | P16932 | 2,2-Dialkylglycine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/C2(P(=O)([O-])[O-])CCCC2)c1O | 391.233 | -2.87558 | 182.7 | 6 | 25 | 2 | 9 | 0.379904 |
1m0o | 2.4 | 2,002 | MPM | A | 434 | ki | = | 4.9 | mM | -2.309804 | MOAD | Ki=4.9mM | P16932 | 2,2-Dialkylglycine decarboxylase | CC[C@](C)([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)P(=O)([O-])[O-] | 379.222 | -3.01968 | 182.7 | 7 | 24 | 2 | 9 | 0.367631 |
1m0q | 2.0 | 2,002 | EPC | A | 435 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | P16932 | 2,2-Dialkylglycine Decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@H](C)P(=O)([O-])[O-])c1O | 351.168 | -3.79988 | 182.7 | 6 | 22 | 2 | 9 | 0.38311 |
1m13 | 2.15 | 2,003 | HYF | A | 435 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | O75469 | Orphan Nuclear Receptor PXR | CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C([O-])[C@@]1(C(=O)C(C)C)C2=O | 535.789 | 7.792 | 74.27 | 11 | 39 | 0 | 4 | 0.199835 |
1m17 | 2.6 | 2,002 | AQ4 | A | 999 | kd | = | 0.52 | nM | -9.283997 | BindingDB | IC50=30nM,Ki=0.100000nM,Kd=0.520000nM | P00533 | epidermal growth factor receptor | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | 393.443 | 3.4051 | 74.73 | 10 | 29 | 1 | 7 | 0.417884 |
1m1b | 2.25 | 2,002 | SPV | B | 997 | ki | = | 22 | uM | -4.657577 | MOAD | Ki=22.0uM | P56839 | PHOSPHOENOLPYRUVATE PHOSPHOMUTASE | O=C([O-])C(=O)CS(=O)(=O)[O-] | 166.11 | -3.1494 | 114.4 | 3 | 10 | 0 | 6 | 0.322756 |
1m1b | 2.25 | 2,002 | SPV | A | 996 | ki | = | 22 | uM | -4.657577 | MOAD | Ki=22.0uM | P56839 | PHOSPHOENOLPYRUVATE PHOSPHOMUTASE | O=C([O-])C(=O)CS(=O)(=O)[O-] | 166.11 | -3.1494 | 114.4 | 3 | 10 | 0 | 6 | 0.322756 |
1m21 | 1.8 | 2,002 | PHE-PHA | D | 1-4 | ki | < | 0.3 | uM | -6.522879 | MOAD | Ki<0.3uM | Q8RJN5 | Peptide Amidase | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]1CCNC(=[NH2+])N1)C(=O)N[C@H](C=O)Cc1ccccc1 | 607.712 | -2.4607 | 206.18 | 15 | 44 | 7 | 6 | 0.107875 |
1m21 | 1.8 | 2,002 | PHE-PHA | C | 1-4 | ki | < | 0.3 | uM | -6.522879 | MOAD | Ki<0.3uM | Q8RJN5 | Peptide Amidase | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]1CCNC(=[NH2+])N1)C(=O)N[C@H](C=O)Cc1ccccc1 | 607.712 | -2.4607 | 206.18 | 15 | 44 | 7 | 6 | 0.107875 |
1m2p | 2.0 | 2,003 | HNA | A | 351 | ki | = | 780 | nM | -6.107905 | BindingDB | Ki=780nM | P28523 | Casein kinase II, alpha chain | O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21 | 285.211 | 1.7814 | 117.74 | 1 | 21 | 2 | 6 | 0.519426 |
1m2q | 1.79 | 2,003 | MNX | A | 351 | ki | = | 800 | nM | -6.09691 | BindingDB | Ki=800nM | P28523 | Casein kinase II, alpha chain | O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12 | 273.2 | 2.2656 | 113.81 | 1 | 20 | 2 | 6 | 0.399062 |
1m2r | 1.7 | 2,003 | MNY | A | 351 | ki | = | 350 | nM | -6.455932 | BindingDB | Ki=350nM | P28523 | CASEIN kinase II, alpha chain | Nc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O | 270.244 | 1.0376 | 126.64 | 0 | 20 | 4 | 6 | 0.35682 |
1m2x | 1.5 | 2,003 | MCO | C | 813 | ki | ~ | 85 | uM | -4.070581 | MOAD | Ki~85.0uM | O08498 | class B carbapenemase BlaB-1 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
1m2x | 1.5 | 2,003 | MCO | A | 811 | ki | ~ | 85 | uM | -4.070581 | MOAD | Ki~85.0uM | O08498 | class B carbapenemase BlaB-1 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
1m2x | 1.5 | 2,003 | MCO | B | 812 | ki | ~ | 85 | uM | -4.070581 | MOAD | Ki~85.0uM | O08498 | class B carbapenemase BlaB-1 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
1m2x | 1.5 | 2,003 | MCO | D | 814 | ki | ~ | 85 | uM | -4.070581 | MOAD | Ki~85.0uM | O08498 | class B carbapenemase BlaB-1 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
1m2z | 2.5 | 2,003 | DEX | A | 301 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
1m2z | 2.5 | 2,003 | DEX | D | 401 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | glucocorticoid receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
1m48 | 1.95 | 2,002 | FRG | A | 301 | kd | = | 8.2 | uM | -5.086186 | MOAD | Kd=8.2uM | P60568 | interleukin-2 | COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(N)=[NH2+])C1 | 447.559 | 0.4626 | 110.25 | 6 | 33 | 3 | 3 | 0.257995 |
1m48 | 1.95 | 2,002 | FRG | B | 302 | kd | = | 8.2 | uM | -5.086186 | MOAD | Kd=8.2uM | P60568 | interleukin-2 | COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(N)=[NH2+])C1 | 447.559 | 0.4626 | 110.25 | 6 | 33 | 3 | 3 | 0.257995 |
1m51 | 2.25 | 2,003 | TSX | A | 1001 | ic50 | = | 18.8 | uM | -4.725842 | MOAD | ic50=18.8uM | P35558 | phosphoenolpyruvate carboxykinase, cytosolic | C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O | 395.463 | 2.4216 | 101.78 | 8 | 29 | 2 | 6 | 0.571975 |
1m5b | 1.85 | 2,002 | BN1 | B | 2101 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P19491 | Glutamate receptor 2 | Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n1 | 254.206 | -3.5264 | 157.63 | 4 | 18 | 2 | 9 | 0.567571 |
1m5b | 1.85 | 2,002 | BN1 | A | 2100 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P19491 | Glutamate receptor 2 | Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n1 | 254.206 | -3.5264 | 157.63 | 4 | 18 | 2 | 9 | 0.567571 |
1m5b | 1.85 | 2,002 | BN1 | C | 2102 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P19491 | Glutamate receptor 2 | Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n1 | 254.206 | -3.5264 | 157.63 | 4 | 18 | 2 | 9 | 0.567571 |
1m5c | 1.65 | 2,002 | BRH | A | 611 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cc1onc(O)c1Br)C(=O)[O-] | 251.036 | -1.9544 | 114.03 | 3 | 13 | 2 | 5 | 0.64725 |
1m5d | 1.73 | 2,002 | BRH | A | 611 | ic50 | = | 9.2 | uM | -5.036212 | MOAD | ic50=9.2uM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cc1onc(O)c1Br)C(=O)[O-] | 251.036 | -1.9544 | 114.03 | 3 | 13 | 2 | 5 | 0.64725 |
1m5e | 1.46 | 2,002 | AM1 | B | 1701 | ic50 | = | 20.1 | nM | -7.696804 | MOAD | ic50=20.1nM | P19491 | Glutamate receptor 2 | Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] | 213.169 | -3.75058 | 133.93 | 4 | 15 | 1 | 6 | 0.545535 |
1m5e | 1.46 | 2,002 | AM1 | C | 1702 | ic50 | = | 20.1 | nM | -7.696804 | MOAD | ic50=20.1nM | P19491 | Glutamate receptor 2 | Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] | 213.169 | -3.75058 | 133.93 | 4 | 15 | 1 | 6 | 0.545535 |
1m5e | 1.46 | 2,002 | AM1 | A | 1700 | ic50 | = | 20.1 | nM | -7.696804 | MOAD | ic50=20.1nM | P19491 | Glutamate receptor 2 | Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] | 213.169 | -3.75058 | 133.93 | 4 | 15 | 1 | 6 | 0.545535 |
1m5f | 1.95 | 2,002 | AM1 | C | 1202 | ic50 | = | 14.8 | nM | -7.829738 | MOAD | ic50=14.8nM | P19491 | Glutamate receptor 2 | Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] | 213.169 | -3.75058 | 133.93 | 4 | 15 | 1 | 6 | 0.545535 |
1m5f | 1.95 | 2,002 | AM1 | A | 1200 | ic50 | = | 14.8 | nM | -7.829738 | MOAD | ic50=14.8nM | P19491 | Glutamate receptor 2 | Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] | 213.169 | -3.75058 | 133.93 | 4 | 15 | 1 | 6 | 0.545535 |
1m5f | 1.95 | 2,002 | AM1 | B | 1201 | ic50 | = | 14.8 | nM | -7.829738 | MOAD | ic50=14.8nM | P19491 | Glutamate receptor 2 | Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] | 213.169 | -3.75058 | 133.93 | 4 | 15 | 1 | 6 | 0.545535 |
1m5w | 1.96 | 2,003 | DXP | G | 1007 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P0A794,P0A794 | Pyridoxal phosphate biosynthetic protein pdxJ,Pyridoxal phosphate biosynthetic protein pdxJ | CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 212.094 | -2.8575 | 129.95 | 5 | 13 | 2 | 7 | 0.46846 |
1m5w | 1.96 | 2,003 | DXP | C | 1003 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P0A794,P0A794 | Pyridoxal phosphate biosynthetic protein pdxJ,Pyridoxal phosphate biosynthetic protein pdxJ | CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 212.094 | -2.8575 | 129.95 | 5 | 13 | 2 | 7 | 0.46846 |
1m5w | 1.96 | 2,003 | DXP | F | 1006 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P0A794,P0A794 | Pyridoxal phosphate biosynthetic protein pdxJ,Pyridoxal phosphate biosynthetic protein pdxJ | CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 212.094 | -2.8575 | 129.95 | 5 | 13 | 2 | 7 | 0.46846 |
1m5w | 1.96 | 2,003 | DXP | A | 1001 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P0A794,P0A794 | Pyridoxal phosphate biosynthetic protein pdxJ,Pyridoxal phosphate biosynthetic protein pdxJ | CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 212.094 | -2.8575 | 129.95 | 5 | 13 | 2 | 7 | 0.46846 |
1m5w | 1.96 | 2,003 | DXP | B | 1002 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P0A794,P0A794 | Pyridoxal phosphate biosynthetic protein pdxJ,Pyridoxal phosphate biosynthetic protein pdxJ | CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 212.094 | -2.8575 | 129.95 | 5 | 13 | 2 | 7 | 0.46846 |
1m5w | 1.96 | 2,003 | DXP | E | 1005 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | P0A794,P0A794 | Pyridoxal phosphate biosynthetic protein pdxJ,Pyridoxal phosphate biosynthetic protein pdxJ | CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-] | 212.094 | -2.8575 | 129.95 | 5 | 13 | 2 | 7 | 0.46846 |
1m6p | 1.8 | 1,999 | M6P | A | 200 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P11456 | CATION-DEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1m6p | 1.8 | 1,999 | M6P | B | 200 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P11456 | CATION-DEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1m78 | 1.71 | 2,003 | CLZ | A | 194 | ic50 | = | 52 | nM | -7.283997 | MOAD | ic50=52.0nM | P22906 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2c(Cl)c(N)ccc2n1 | 209.64 | 1.0298 | 103.84 | 0 | 14 | 3 | 5 | 0.562472 |
1m78 | 1.71 | 2,003 | CLZ | B | 196 | ic50 | = | 52 | nM | -7.283997 | MOAD | ic50=52.0nM | P22906 | DIHYDROFOLATE REDUCTASE | Nc1nc(N)c2c(Cl)c(N)ccc2n1 | 209.64 | 1.0298 | 103.84 | 0 | 14 | 3 | 5 | 0.562472 |
1m79 | 1.7 | 2,003 | MQ1 | A | 194 | ic50 | = | 320 | nM | -6.49485 | MOAD | ic50=320.0nM | P22906 | dihydrofolate reductase | COc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1 | 282.303 | 2.5951 | 96.28 | 3 | 21 | 2 | 6 | 0.766098 |
1m79 | 1.7 | 2,003 | MQ1 | B | 196 | ic50 | = | 320 | nM | -6.49485 | MOAD | ic50=320.0nM | P22906 | dihydrofolate reductase | COc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1 | 282.303 | 2.5951 | 96.28 | 3 | 21 | 2 | 6 | 0.766098 |
1m7a | 1.76 | 2,003 | MQU | B | 196 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P22906 | DIHYDROFOLATE REDUCTASE | COCC(COC)n1ccc2c3c(N)nc(N)nc3ccc21 | 301.35 | 1.5828 | 101.21 | 5 | 22 | 2 | 7 | 0.741694 |
1m7a | 1.76 | 2,003 | MQU | A | 194 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P22906 | DIHYDROFOLATE REDUCTASE | COCC(COC)n1ccc2c3c(N)nc(N)nc3ccc21 | 301.35 | 1.5828 | 101.21 | 5 | 22 | 2 | 7 | 0.741694 |
1m7q | 2.4 | 2,002 | DQO | A | 501 | ic50 | = | 2.6 | nM | -8.585027 | MOAD | ic50=2.6nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl | 490.361 | 4.6833 | 52.19 | 3 | 33 | 2 | 2 | 0.560427 |
1m83 | 2.2 | 2,002 | ATP | A | 400 | kd | = | 0.4 | mM | -3.39794 | MOAD | Kd=0.4mM | P00953 | Tryptophan-tRNA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
1m8d | 2.35 | 2,002 | CLW | A | 906 | kd | ~ | 4.3 | uM | -5.366532 | MOAD | Kd~4.3uM | P29477 | Inducible Nitric Oxide Synthase | O=c1[nH]c2cc(Cl)ccc2o1 | 169.567 | 1.7745 | 46 | 0 | 11 | 1 | 2 | 0.653514 |
1m8d | 2.35 | 2,002 | CLW | B | 907 | kd | ~ | 4.3 | uM | -5.366532 | MOAD | Kd~4.3uM | P29477 | Inducible Nitric Oxide Synthase | O=c1[nH]c2cc(Cl)ccc2o1 | 169.567 | 1.7745 | 46 | 0 | 11 | 1 | 2 | 0.653514 |
1m8e | 2.9 | 2,002 | 7NI | A | 906 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P29477 | inducible Nitric oxide synthase | O=[N+]([O-])c1cccc2cn[nH]c12 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
1m8e | 2.9 | 2,002 | 7NI | B | 907 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P29477 | inducible Nitric oxide synthase | O=[N+]([O-])c1cccc2cn[nH]c12 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
1m8h | 2.85 | 2,002 | 6NI | A | 906 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P29477 | inducible Nitric oxide synthase | O=[N+]([O-])c1ccc2cn[nH]c2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
1m8h | 2.85 | 2,002 | 6NI | B | 907 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P29477 | inducible Nitric oxide synthase | O=[N+]([O-])c1ccc2cn[nH]c2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
1m9j | 2.43 | 2,002 | CLW | A | 906 | kd | ~ | 0.6 | uM | -6.221849 | MOAD | Kd~0.6uM | P29474 | endothelial Nitric-oxide synthase | O=c1[nH]c2cc(Cl)ccc2o1 | 169.567 | 1.7745 | 46 | 0 | 11 | 1 | 2 | 0.653514 |
1m9j | 2.43 | 2,002 | CLW | B | 907 | kd | ~ | 0.6 | uM | -6.221849 | MOAD | Kd~0.6uM | P29474 | endothelial Nitric-oxide synthase | O=c1[nH]c2cc(Cl)ccc2o1 | 169.567 | 1.7745 | 46 | 0 | 11 | 1 | 2 | 0.653514 |
1m9k | 2.01 | 2,002 | 7NI | A | 906 | kd | ~ | 250 | uM | -3.60206 | MOAD | Kd~250.0uM | P29474 | endothelial Nitric-oxide synthase | O=[N+]([O-])c1cccc2cn[nH]c12 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
1m9k | 2.01 | 2,002 | 7NI | B | 907 | kd | ~ | 250 | uM | -3.60206 | MOAD | Kd~250.0uM | P29474 | endothelial Nitric-oxide synthase | O=[N+]([O-])c1cccc2cn[nH]c12 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
1m9n | 1.93 | 2,003 | XMP | A | 1003 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P31335,P31335 | AICAR TRANSFORMYLASE-IMP CYCLOHYDROLASE,AICAR TRANSFORMYLASE-IMP CYCLOHYDROLASE | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1 | 362.191 | -4.1226 | 205.65 | 4 | 24 | 4 | 11 | 0.386326 |
1m9n | 1.93 | 2,003 | XMP | B | 1004 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P31335,P31335 | AICAR TRANSFORMYLASE-IMP CYCLOHYDROLASE,AICAR TRANSFORMYLASE-IMP CYCLOHYDROLASE | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1 | 362.191 | -4.1226 | 205.65 | 4 | 24 | 4 | 11 | 0.386326 |
1m9t | 2.4 | 2,002 | INE | B | 907 | ic50 | = | 2,200 | nM | -5.657577 | BindingDB | IC50=2200nM | P29477 | inducible nitric oxide synthase | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1m9t | 2.4 | 2,002 | INE | A | 906 | ic50 | = | 2,200 | nM | -5.657577 | BindingDB | IC50=2200nM | P29477 | inducible nitric oxide synthase | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1maa | 2.9 | 1,999 | DME | A | 998 | ki | = | 460 | nM | -6.337242 | BindingDB | Ki=460nM | P21836 | ACETYLCHOLINESTERASE | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 258.494 | 3.5196 | 0 | 11 | 18 | 0 | 0 | 0.392838 |
1maa | 2.9 | 1,999 | DME | B | 996 | ki | = | 460 | nM | -6.337242 | BindingDB | Ki=460nM | P21836,P21836 | ACETYLCHOLINESTERASE,ACETYLCHOLINESTERASE | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 258.494 | 3.5196 | 0 | 11 | 18 | 0 | 0 | 0.392838 |
1maa | 2.9 | 1,999 | DME | C | 997 | ki | = | 460 | nM | -6.337242 | BindingDB | Ki=460nM | P21836,P21836 | ACETYLCHOLINESTERASE,ACETYLCHOLINESTERASE | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 258.494 | 3.5196 | 0 | 11 | 18 | 0 | 0 | 0.392838 |
1maa | 2.9 | 1,999 | DME | D | 999 | ki | = | 460 | nM | -6.337242 | BindingDB | Ki=460nM | P21836 | ACETYLCHOLINESTERASE | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 258.494 | 3.5196 | 0 | 11 | 18 | 0 | 0 | 0.392838 |
1mai | 1.9 | 1,996 | I3P | A | 200 | kd | = | 210 | nM | -6.677781 | MOAD | Kd=210.0nM | P10688 | PHOSPHOLIPASE C DELTA-1 | O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O | 414.045 | -7.2756 | 277.95 | 6 | 24 | 3 | 15 | 0.340261 |
1mar | 1.8 | 1,995 | ZST | A | 351 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P15121 | ALDOSE REDUCTASE | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
1mdl | 1.85 | 1,996 | RMN | A | 398 | ki | = | 810,000 | nM | -3.091515 | BindingDB | Ki=810000nM | P11444 | MANDELATE RACEMASE | O=C([O-])[C@H](O)c1ccccc1 | 151.141 | -0.5301 | 60.36 | 2 | 11 | 1 | 3 | 0.617682 |
1mdl | 1.85 | 1,996 | SMN | A | 399 | ki | = | 570,000 | nM | -3.244125 | BindingDB | Ki=570000nM | P11444 | MANDELATE RACEMASE | O=C([O-])[C@@H](O)c1ccccc1 | 151.141 | -0.5301 | 60.36 | 2 | 11 | 1 | 3 | 0.617682 |
1me7 | 2.15 | 2,003 | RVP | A | 602 | ki | = | 65 | nM | -7.187087 | MOAD | Ki=65.0nM | P50097 | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1 | 322.17 | -4.1585 | 195.91 | 5 | 21 | 3 | 11 | 0.447154 |
1me8 | 1.9 | 2,003 | RVP | A | 602 | ki | = | 65 | nM | -7.187087 | MOAD | Ki=65.0nM | P50097 | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1 | 322.17 | -4.1585 | 195.91 | 5 | 21 | 3 | 11 | 0.447154 |
1mep | 1.65 | 2,003 | BTN | D | 5400 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1mep | 1.65 | 2,003 | BTN | C | 5300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1mep | 1.65 | 2,003 | BTN | B | 5200 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1mep | 1.65 | 2,003 | BTN | A | 5100 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
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