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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1pq6 | 2.4 | 2,003 | 965 | B | 2500 | ki | = | 2.2 | nM | -8.657577 | BindingDB | EC50=40.0nM,IC50=23nM,Ki=2.2nM | P55055 | Oxysterols receptor LXR-beta | O=C([O-])Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 582.062 | 5.3373 | 53.8 | 13 | 41 | 1 | 3 | 0.217026 |
1pq6 | 2.4 | 2,003 | 965 | A | 1500 | ki | = | 2.2 | nM | -8.657577 | BindingDB | EC50=40.0nM,IC50=23nM,Ki=2.2nM | P55055 | Oxysterols receptor LXR-beta | O=C([O-])Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 582.062 | 5.3373 | 53.8 | 13 | 41 | 1 | 3 | 0.217026 |
1pqc | 2.8 | 2,003 | 444 | A | 1500 | kd | = | 103 | nM | -6.987163 | BindingDB | IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM | P55055 | Oxysterols receptor LXR-beta | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1pqc | 2.8 | 2,003 | 444 | B | 2500 | kd | = | 103 | nM | -6.987163 | BindingDB | IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM | P55055 | Oxysterols receptor LXR-beta | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1pqc | 2.8 | 2,003 | 444 | C | 3500 | kd | = | 103 | nM | -6.987163 | BindingDB | IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM | P55055 | Oxysterols receptor LXR-beta | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1pqc | 2.8 | 2,003 | 444 | D | 4500 | kd | = | 103 | nM | -6.987163 | BindingDB | IC50=9nM,EC50=170nM,Ki=41nM,Kd=103nM | P55055 | Oxysterols receptor LXR-beta | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
1pr1 | 2.3 | 2,003 | FMB | A | 245 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P0ABP9 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 268.229 | -2.1998 | 144.35 | 2 | 19 | 5 | 7 | 0.415351 |
1pr1 | 2.3 | 2,003 | FMB | B | 246 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P0ABP9 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 268.229 | -2.1998 | 144.35 | 2 | 19 | 5 | 7 | 0.415351 |
1pr1 | 2.3 | 2,003 | FMB | C | 247 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P0ABP9 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 268.229 | -2.1998 | 144.35 | 2 | 19 | 5 | 7 | 0.415351 |
1pr5 | 2.5 | 2,003 | TBN | A | 1245 | ki | = | 120 | uM | -3.920819 | MOAD | Ki=120.0uM | P0ABP9 | Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
1pr5 | 2.5 | 2,003 | TBN | B | 1246 | ki | = | 120 | uM | -3.920819 | MOAD | Ki=120.0uM | P0ABP9 | Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
1pr5 | 2.5 | 2,003 | TBN | C | 1247 | ki | = | 120 | uM | -3.920819 | MOAD | Ki=120.0uM | P0ABP9 | Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 266.257 | -1.375 | 126.65 | 2 | 19 | 4 | 8 | 0.527566 |
1pro | 1.8 | 1,996 | A88 | A | 301 | ki | = | 5 | pM | -11.30103 | MOAD | Ki=5.0pM | P12499,P12499 | HIV-1 PROTEASE,HIV-1 PROTEASE | COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O | 583.685 | 4.9422 | 105.94 | 10 | 43 | 3 | 7 | 0.242859 |
1ps3 | 1.8 | 2,003 | KIF | A | 1501 | ki | = | 5.2 | mM | -2.283997 | MOAD | Ki=5.2mM | Q24451 | Alpha-mannosidase II | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 232.192 | -4.2719 | 130.33 | 1 | 16 | 5 | 6 | 0.290859 |
1pu7 | 1.93 | 2,003 | 39A | B | 220 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | O25323 | 3-METHYLADENINE DNA GLYCOSYLASE | Cn1cnc2c(N)nc[n+](C)c21 | 164.192 | -0.625 | 60.61 | 0 | 12 | 1 | 4 | 0.527511 |
1pu7 | 1.93 | 2,003 | 39A | A | 219 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | O25323 | 3-METHYLADENINE DNA GLYCOSYLASE | Cn1cnc2c(N)nc[n+](C)c21 | 164.192 | -0.625 | 60.61 | 0 | 12 | 1 | 4 | 0.527511 |
1pu8 | 2.13 | 2,003 | EA1 | A | 219 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | O25323 | 3-METHYLADENINE DNA GLYCOSYLASE | c1cn2cnc3[nH]cnc3c2n1 | 159.152 | 0.6056 | 58.87 | 0 | 12 | 1 | 4 | 0.522305 |
1pu8 | 2.13 | 2,003 | EA1 | B | 220 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | O25323 | 3-METHYLADENINE DNA GLYCOSYLASE | c1cn2cnc3[nH]cnc3c2n1 | 159.152 | 0.6056 | 58.87 | 0 | 12 | 1 | 4 | 0.522305 |
1pvn | 2.0 | 2,003 | MZP | A | 971 | ki | = | 0.15 | nM | -9.823909 | MOAD | Ki=0.15nM | P50097,P50097 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O | 337.181 | -3.8479 | 203.25 | 5 | 22 | 4 | 11 | 0.384876 |
1pvn | 2.0 | 2,003 | MZP | B | 972 | ki | = | 0.15 | nM | -9.823909 | MOAD | Ki=0.15nM | P50097,P50097 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O | 337.181 | -3.8479 | 203.25 | 5 | 22 | 4 | 11 | 0.384876 |
1pvn | 2.0 | 2,003 | MZP | D | 974 | ki | = | 0.15 | nM | -9.823909 | MOAD | Ki=0.15nM | P50097,P50097 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O | 337.181 | -3.8479 | 203.25 | 5 | 22 | 4 | 11 | 0.384876 |
1pvn | 2.0 | 2,003 | MZP | C | 973 | ki | = | 0.15 | nM | -9.823909 | MOAD | Ki=0.15nM | P50097,P50097 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1O | 337.181 | -3.8479 | 203.25 | 5 | 22 | 4 | 11 | 0.384876 |
1pw6 | 2.6 | 2,004 | FRB | B | 301 | kd | = | 55 | nM | -7.259637 | BindingDB | Kd=55nM | P60568,P60568 | Interleukin-2,Interleukin-2 | NC(=[NH2+])N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1 | 535.5 | 1.818 | 141.73 | 7 | 36 | 5 | 3 | 0.271737 |
1pw6 | 2.6 | 2,004 | FRB | A | 201 | kd | = | 55 | nM | -7.259637 | BindingDB | Kd=55nM | P60568,P60568 | Interleukin-2,Interleukin-2 | NC(=[NH2+])N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1 | 535.5 | 1.818 | 141.73 | 7 | 36 | 5 | 3 | 0.271737 |
1pwl | 1.1 | 2,004 | BFI | A | 320 | kd | = | 5.5 | nM | -8.259637 | BindingDB | IC50=25nM,Kd=5.5nM | P15121 | aldose reductase | O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 | 449.207 | 2.1942 | 83.55 | 2 | 28 | 1 | 4 | 0.563259 |
1pwm | 0.92 | 2,004 | FID | A | 1320 | kd | = | 16 | nM | -7.79588 | BindingDB | IC50=35nM,Kd=16nM | P15121 | aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
1pwp | 2.9 | 2,004 | NSC | A | 9002 | ki | = | 500 | nM | -6.30103 | BindingDB | Ki=500nM,IC50=3200nM | P15917 | Lethal factor | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 | 372.432 | 4.20824 | 118.95 | 2 | 28 | 4 | 5 | 0.420176 |
1pwp | 2.9 | 2,004 | NSC | B | 9003 | ki | = | 500 | nM | -6.30103 | BindingDB | Ki=500nM,IC50=3200nM | P15917 | Lethal factor | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 | 372.432 | 4.20824 | 118.95 | 2 | 28 | 4 | 5 | 0.420176 |
1pwy | 2.8 | 2,004 | AC2 | E | 290 | ki | = | 180,000 | nM | -3.744727 | BindingDB | Ki=180000nM | P00491 | Purine nucleoside phosphorylase | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 225.208 | -1.3318 | 119.05 | 4 | 16 | 3 | 7 | 0.554386 |
1px2 | 2.23 | 2,004 | ATP | A | 800 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951 | Synapsin I | 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 |
1px2 | 2.23 | 2,004 | ATP | B | 800 | kd | = | 120 | nM | -6.920819 | MOAD | Kd=120.0nM | P09951 | Synapsin I | 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 |
1px4 | 1.6 | 2,004 | IPT | B | 2001 | ki | = | 0.59 | mM | -3.229148 | MOAD | Ki=0.59mM | P00722,P00722 | beta-galactosidase,beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
1px4 | 1.6 | 2,004 | IPT | C | 2001 | ki | = | 0.59 | mM | -3.229148 | MOAD | Ki=0.59mM | P00722,P00722 | beta-galactosidase,beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
1px4 | 1.6 | 2,004 | IPT | D | 2001 | ki | = | 0.59 | mM | -3.229148 | MOAD | Ki=0.59mM | P00722,P00722 | beta-galactosidase,beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
1px4 | 1.6 | 2,004 | IPT | A | 2001 | ki | = | 0.59 | mM | -3.229148 | MOAD | Ki=0.59mM | P00722,P00722 | beta-galactosidase,beta-galactosidase | CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 238.305 | -1.0721 | 90.15 | 3 | 15 | 4 | 6 | 0.500348 |
1pxd | 1.8 | 2,004 | SFP | A | 134 | kd | = | 0.000154 | M | -3.812913 | MOAD | Ka=6500.0M^-1 | P18670,P18673 | Agglutinin alpha chain,Agglutinin beta-3 chain | OS(O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(O)(O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(O)(O)O)cc4)c4nc(c(-c5ccc(S(O)(O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 | 943.072 | 13.6536 | 300.12 | 8 | 64 | 14 | 14 | 0.067398 |
1pxj | 2.3 | 2,003 | CK2 | A | 500 | kd | = | 30,300 | nM | -4.518557 | BindingDB | Ki=6500nM,Kd=30300nM,IC50=6.50e+3nM,kon=8.22E+04M-1-s-1,koff=1.42E+00s-1 | P24941 | Cell division protein kinase 2 | Cc1nc(C)c(-c2ccnc(N)n2)s1 | 206.274 | 1.79914 | 64.69 | 1 | 14 | 1 | 5 | 0.772288 |
1pxl | 2.5 | 2,003 | CK4 | A | 500 | ki | = | 290 | nM | -6.537602 | BindingDB | IC50=2.9e+2nM,Ki=290nM | P24941 | Cell division protein kinase 2 | Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1 | 350.369 | 4.97934 | 50.7 | 3 | 24 | 1 | 5 | 0.723748 |
1pxm | 2.53 | 2,004 | CK5 | A | 500 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM | P24941 | Cell division protein kinase 2 | Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1 | 298.371 | 3.66614 | 70.93 | 3 | 21 | 2 | 6 | 0.771747 |
1pxn | 2.5 | 2,004 | CK6 | A | 500 | ki | = | 0.07 | uM | -7.154902 | MOAD | Ki=0.07uM | P24941 | Cell division protein kinase 2 | CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1 | 313.386 | 3.39942 | 82.96 | 4 | 22 | 3 | 7 | 0.640359 |
1pxo | 1.96 | 2,004 | CK7 | A | 500 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P24941 | Cell division protein kinase 2 | Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 | 328.357 | 3.14252 | 119.86 | 4 | 23 | 2 | 8 | 0.557234 |
1pxp | 2.3 | 2,004 | CK8 | A | 500 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P24941 | Cell division protein kinase 2 | Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1 | 325.441 | 4.02654 | 53.94 | 4 | 23 | 1 | 6 | 0.78476 |
1pxx | 2.9 | 2,003 | DIF | A | 701 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
1pxx | 2.9 | 2,003 | DIF | B | 1701 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
1pxx | 2.9 | 2,003 | DIF | C | 2701 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
1pxx | 2.9 | 2,003 | DIF | D | 3701 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | Q05769 | Prostaglandin G/H synthase 2 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
1py5 | 2.3 | 2,004 | PY1 | A | 700 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | P36897 | TGF-beta receptor type I | c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1 | 272.311 | 3.6869 | 54.46 | 2 | 21 | 1 | 3 | 0.605205 |
1pye | 2.0 | 2,004 | PM1 | A | 700 | ki | = | 386 | nM | -6.413413 | MOAD | Ki=386.0nM | P24941 | Cell division protein kinase 2 | Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1 | 377.35 | 3.6567 | 77.46 | 4 | 28 | 1 | 5 | 0.55084 |
1pyn | 2.2 | 2,003 | 941 | A | 322 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)OC(C)(C)C | 602.593 | -0.1628 | 212.68 | 15 | 43 | 3 | 12 | 0.137791 |
1pz5 | 1.8 | 2,003 | MET-ALA | C | 1-8 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P01801,A2NHM3 | Heavy chain of Fab (SYA/J6),Light chain of Fab (SYA/J6) | CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] | 974.113 | -6.0084 | 399.16 | 29 | 67 | 11 | 15 | 0.030858 |
1pzg | 1.6 | 2,004 | A3D | A | 601 | ki | = | 25 | mM | -1.60206 | MOAD | Ki=25.0mM | P90613,P90613 | lactate dehydrogenase,lactate dehydrogenase | CC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 661.434 | -3.1762 | 297.9 | 11 | 44 | 5 | 19 | 0.076843 |
1pzg | 1.6 | 2,004 | A3D | B | 603 | ki | = | 25 | mM | -1.60206 | MOAD | Ki=25.0mM | P90613,P90613 | lactate dehydrogenase,lactate dehydrogenase | CC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 661.434 | -3.1762 | 297.9 | 11 | 44 | 5 | 19 | 0.076843 |
1pzg | 1.6 | 2,004 | A3D | C | 605 | ki | = | 25 | mM | -1.60206 | MOAD | Ki=25.0mM | P90613,P90613 | lactate dehydrogenase,lactate dehydrogenase | CC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 661.434 | -3.1762 | 297.9 | 11 | 44 | 5 | 19 | 0.076843 |
1pzg | 1.6 | 2,004 | A3D | D | 607 | ki | = | 25 | mM | -1.60206 | MOAD | Ki=25.0mM | P90613,P90613 | lactate dehydrogenase,lactate dehydrogenase | CC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 661.434 | -3.1762 | 297.9 | 11 | 44 | 5 | 19 | 0.076843 |
1pzj | 1.46 | 2,004 | 15B | G | 107 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | Q57193,Q57193 | Cholera Toxin B Subunit,Cholera Toxin B Subunit | [NH3+]CCC[NH+]1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1 | 529.591 | -4.2741 | 206.94 | 12 | 37 | 7 | 10 | 0.078773 |
1pzj | 1.46 | 2,004 | J15 | F | 106 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | Q57193,Q57193 | Cholera Toxin B Subunit,Cholera Toxin B Subunit | [NH3+]CCC[NH+]1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1 | 529.591 | -4.2741 | 206.94 | 12 | 37 | 7 | 10 | 0.078773 |
1pzj | 1.46 | 2,004 | 15B | H | 108 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | Q57193,Q57193 | Cholera Toxin B Subunit,Cholera Toxin B Subunit | [NH3+]CCC[NH+]1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1 | 529.591 | -4.2741 | 206.94 | 12 | 37 | 7 | 10 | 0.078773 |
1pzj | 1.46 | 2,004 | 15B | D | 104 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | Q57193,Q57193,Q57193 | Cholera Toxin B Subunit,Cholera Toxin B Subunit,Cholera Toxin B Subunit | [NH3+]CCC[NH+]1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1 | 529.591 | -4.2741 | 206.94 | 12 | 37 | 7 | 10 | 0.078773 |
1pzj | 1.46 | 2,004 | J15 | E | 105 | ic50 | = | 0.32 | mM | -3.49485 | MOAD | ic50=0.32mM | Q57193,Q57193 | Cholera Toxin B Subunit,Cholera Toxin B Subunit | [NH3+]CCC[NH+]1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1 | 529.591 | -4.2741 | 206.94 | 12 | 37 | 7 | 10 | 0.078773 |
1pzo | 1.9 | 2,004 | CBT | A | 301 | ki | = | 460 | uM | -3.337242 | MOAD | Ki=460.0uM | P62593 | Beta-lactamase TEM | Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1 | 334.21 | 3.7133 | 57.7 | 5 | 22 | 1 | 4 | 0.772675 |
1pzo | 1.9 | 2,004 | CBT | A | 300 | ki | = | 460 | uM | -3.337242 | MOAD | Ki=460.0uM | P62593 | Beta-lactamase TEM | Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1 | 334.21 | 3.7133 | 57.7 | 5 | 22 | 1 | 4 | 0.772675 |
1pzp | 1.45 | 2,004 | FTA | A | 300 | ki | = | 480 | uM | -3.318759 | MOAD | Ki=480.0uM | P62593 | Beta-lactamase TEM | N#CC(=CNc1ccc(Nc2ccccc2)cc1)c1nn[nH]n1 | 303.329 | 2.91988 | 102.31 | 5 | 23 | 3 | 6 | 0.626252 |
1pzp | 1.45 | 2,004 | FTA | A | 301 | ki | = | 480 | uM | -3.318759 | MOAD | Ki=480.0uM | P62593 | Beta-lactamase TEM | N#CC(=CNc1ccc(Nc2ccccc2)cc1)c1nn[nH]n1 | 303.329 | 2.91988 | 102.31 | 5 | 23 | 3 | 6 | 0.626252 |
1q0b | 1.9 | 2,004 | NAT | A | 604 | ic50 | = | 6.7 | uM | -5.173925 | MOAD | ic50=6.7uM | P52732 | Kinesin-like protein KIF11 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 | 292.36 | 1.7481 | 70.59 | 3 | 20 | 3 | 4 | 0.582251 |
1q0b | 1.9 | 2,004 | NAT | B | 605 | ic50 | = | 6.7 | uM | -5.173925 | MOAD | ic50=6.7uM | P52732 | Kinesin-like protein KIF11 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 | 292.36 | 1.7481 | 70.59 | 3 | 20 | 3 | 4 | 0.582251 |
1q0h | 2.2 | 2,004 | FOM | A | 400 | ki | ~ | 21 | nM | -7.677781 | MOAD | Ki~21.0nM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=CN(O)CCCP(=O)([O-])[O-] | 181.084 | -1.8622 | 103.73 | 5 | 11 | 1 | 5 | 0.231543 |
1q0l | 2.65 | 2,004 | FOM | A | 399 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=CN(O)CCCP(=O)([O-])[O-] | 181.084 | -1.8622 | 103.73 | 5 | 11 | 1 | 5 | 0.231543 |
1q1g | 2.02 | 2,004 | MTI | A | 301 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | Q8I3X4,Q8I3X4 | Uridine phosphorylase putative,Uridine phosphorylase putative | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | 297.36 | -1.6773 | 118.61 | 3 | 20 | 5 | 5 | 0.463718 |
1q1g | 2.02 | 2,004 | MTI | B | 302 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | Q8I3X4,Q8I3X4 | Uridine phosphorylase putative,Uridine phosphorylase putative | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | 297.36 | -1.6773 | 118.61 | 3 | 20 | 5 | 5 | 0.463718 |
1q1g | 2.02 | 2,004 | MTI | C | 303 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | Q8I3X4,Q8I3X4 | Uridine phosphorylase putative,Uridine phosphorylase putative | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | 297.36 | -1.6773 | 118.61 | 3 | 20 | 5 | 5 | 0.463718 |
1q1g | 2.02 | 2,004 | MTI | D | 304 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | Q8I3X4,Q8I3X4 | Uridine phosphorylase putative,Uridine phosphorylase putative | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | 297.36 | -1.6773 | 118.61 | 3 | 20 | 5 | 5 | 0.463718 |
1q1g | 2.02 | 2,004 | MTI | E | 305 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | Q8I3X4,Q8I3X4 | Uridine phosphorylase putative,Uridine phosphorylase putative | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | 297.36 | -1.6773 | 118.61 | 3 | 20 | 5 | 5 | 0.463718 |
1q1g | 2.02 | 2,004 | MTI | F | 306 | kd | = | 2.7 | nM | -8.568636 | MOAD | Kd=2.7nM | Q8I3X4,Q8I3X4 | Uridine phosphorylase putative,Uridine phosphorylase putative | CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O | 297.36 | -1.6773 | 118.61 | 3 | 20 | 5 | 5 | 0.463718 |
1q1m | 2.6 | 2,003 | 234 | A | 322 | ki | = | 6,900 | nM | -5.161151 | BindingDB | Ki=6900nM,IC50=110000nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)[O-])no2)c1 | 412.349 | 2.4286 | 121.92 | 7 | 30 | 1 | 8 | 0.587373 |
1q1y | 1.9 | 2,004 | BB2 | A | 301 | ic50 | <= | 5 | nM | -8.30103 | BindingDB | IC50=<5nM | P68826 | Peptide deformylase | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
1q2o | 1.74 | 2,004 | DP1 | A | 790 | ki | = | 9.5 | uM | -5.022276 | MOAD | Ki=9.5uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1q2o | 1.74 | 2,004 | DP1 | B | 791 | ki | = | 9.5 | uM | -5.022276 | MOAD | Ki=9.5uM | P29473,P29473 | Nitric-oxide synthase, endothelial,Nitric-oxide synthase, endothelial | NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-] | 321.362 | -6.5348 | 220.26 | 10 | 22 | 7 | 4 | 0.068023 |
1q3d | 2.2 | 2,003 | STU | A | 451 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P49841,P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA,GLYCOGEN SYNTHASE KINASE-3 BETA | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1q3d | 2.2 | 2,003 | STU | B | 452 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P49841,P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA,GLYCOGEN SYNTHASE KINASE-3 BETA | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1q3w | 2.3 | 2,003 | ATU | A | 502 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1 | 293.282 | 3.2377 | 88.03 | 1 | 22 | 2 | 3 | 0.532981 |
1q3w | 2.3 | 2,003 | ATU | B | 501 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1 | 293.282 | 3.2377 | 88.03 | 1 | 22 | 2 | 3 | 0.532981 |
1q41 | 2.1 | 2,003 | IXM | A | 451 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O | 277.283 | 2.6538 | 73.72 | 0 | 21 | 3 | 4 | 0.393546 |
1q41 | 2.1 | 2,003 | IXM | B | 452 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O | 277.283 | 2.6538 | 73.72 | 0 | 21 | 3 | 4 | 0.393546 |
1q4g | 2.0 | 2,004 | BFL | B | 1701 | ki | = | 130 | nM | -6.886057 | BindingDB | IC50=32nM,Ki=130nM | P05979 | Prostaglandin G/H synthase 1 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 | 225.267 | 2.207 | 40.13 | 3 | 17 | 0 | 2 | 0.803049 |
1q4g | 2.0 | 2,004 | BFL | A | 701 | ki | = | 130 | nM | -6.886057 | BindingDB | IC50=32nM,Ki=130nM | P05979 | Prostaglandin G/H synthase 1 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 | 225.267 | 2.207 | 40.13 | 3 | 17 | 0 | 2 | 0.803049 |
1q4l | 2.77 | 2,003 | 679 | A | 451 | ic50 | = | 76 | nM | -7.119186 | BindingDB | IC50=76nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)[O-])c1 | 376.175 | 1.8365 | 98.33 | 4 | 25 | 2 | 5 | 0.793923 |
1q4l | 2.77 | 2,003 | 679 | B | 452 | ic50 | = | 76 | nM | -7.119186 | BindingDB | IC50=76nM | P49841 | GLYCOGEN SYNTHASE KINASE-3 BETA | O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)[O-])c1 | 376.175 | 1.8365 | 98.33 | 4 | 25 | 2 | 5 | 0.793923 |
1q4t | 1.6 | 2,003 | 4CO | A | 370 | ki | = | 0.003 | uM | -8.522879 | MOAD | Ki=0.003uM | Q04416,Q04416 | Thioesterase,Thioesterase | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1 | 897.643 | -2.8014 | 395.18 | 22 | 58 | 6 | 24 | 0.033683 |
1q4t | 1.6 | 2,003 | 4CO | B | 371 | ki | = | 0.003 | uM | -8.522879 | MOAD | Ki=0.003uM | Q04416,Q04416 | Thioesterase,Thioesterase | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1 | 897.643 | -2.8014 | 395.18 | 22 | 58 | 6 | 24 | 0.033683 |
1q4u | 1.6 | 2,003 | 4CA | A | 371 | ki | = | 0.6 | uM | -6.221849 | MOAD | Ki=0.6uM | Q04416,Q04416 | Thioesterase,Thioesterase | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCc1ccc(O)cc1 | 869.633 | -2.4841 | 378.11 | 21 | 56 | 6 | 23 | 0.047643 |
1q4u | 1.6 | 2,003 | 4CA | A | 370 | ki | = | 0.6 | uM | -6.221849 | MOAD | Ki=0.6uM | Q04416,Q04416 | Thioesterase,Thioesterase | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCc1ccc(O)cc1 | 869.633 | -2.4841 | 378.11 | 21 | 56 | 6 | 23 | 0.047643 |
1q4w | 1.93 | 2,004 | DQU | A | 900 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | P28720 | Queuine tRNA-ribosyltransferase | Nc1ccc2nc(N)[nH]c(=O)c2c1 | 176.179 | 0.0875 | 97.79 | 0 | 13 | 3 | 4 | 0.495158 |
1q54 | 1.93 | 2,003 | BHI | A | 301 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q46822 | ISOPENTENYL DIPHOSPHATE DELTA-ISOMERASE | C[C@](O)(CBr)CCO[P@](=O)([O-])OP(=O)([O-])[O-] | 339.979 | -1.1473 | 142.01 | 7 | 16 | 1 | 8 | 0.452276 |
1q54 | 1.93 | 2,003 | BHI | B | 302 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q46822 | ISOPENTENYL DIPHOSPHATE DELTA-ISOMERASE | C[C@](O)(CBr)CCO[P@](=O)([O-])OP(=O)([O-])[O-] | 339.979 | -1.1473 | 142.01 | 7 | 16 | 1 | 8 | 0.452276 |
1q5k | 1.94 | 2,004 | TMU | A | 901 | ki | = | 38 | nM | -7.420216 | MOAD | Ki=38.0nM | P49841 | Glycogen synthase kinase-3 beta | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | 308.319 | 2.3816 | 106.39 | 5 | 21 | 2 | 6 | 0.651209 |
1q5k | 1.94 | 2,004 | TMU | B | 902 | ki | = | 38 | nM | -7.420216 | MOAD | Ki=38.0nM | P49841 | Glycogen synthase kinase-3 beta | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | 308.319 | 2.3816 | 106.39 | 5 | 21 | 2 | 6 | 0.651209 |
1q63 | 1.85 | 2,004 | AIQ | A | 900 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P28720 | Queuine tRNA-ribosyltransferase | Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1 | 288.336 | 1.1029 | 126.47 | 3 | 20 | 4 | 6 | 0.422082 |
1q65 | 2.1 | 2,004 | BHB | A | 900 | ki | = | 3.5 | uM | -5.455932 | MOAD | Ki=3.5uM | P28720 | Queuine tRNA-ribosyltransferase | C[NH+](C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12 | 294.404 | -0.5348 | 102.23 | 5 | 20 | 4 | 5 | 0.438286 |
1q66 | 1.75 | 2,004 | KMB | A | 900 | ki | = | 1.7 | uM | -5.769551 | MOAD | Ki=1.7uM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2c(CSc3ccccc3)cc(C[NH3+])cc2c(=O)[nH]1 | 313.406 | 1.5395 | 99.41 | 4 | 22 | 3 | 4 | 0.636121 |
1q6c | 1.86 | 2,004 | GLC-GLC | C | 1-2 | kd | = | 5.1 | mM | -2.29243 | MOAD | Kd=5.1mM | P10538 | beta-amylase | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
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