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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ypj | 1.78 | 2,006 | UIB | H | 5555 | ki | = | 95 | nM | -7.022276 | MOAD | Ki=95.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@@H+](C)C2(C)C | 450.583 | 0.2811 | 94.82 | 5 | 33 | 3 | 3 | 0.450614 |
1ypl | 1.85 | 2,006 | RA8 | H | 5555 | ki | = | 10.6 | uM | -4.974694 | MOAD | Ki=10.6uM | P00734,P00734 | Thrombin heavy chain,thrombin light chain | CC(C)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=[NH2+] | 495.67 | -0.9285 | 159.22 | 13 | 34 | 5 | 4 | 0.135064 |
1ypm | 1.85 | 2,006 | RA4 | H | 5555 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P00734,P00734 | Thrombin heavy chain,thrombin light chain | CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCNC(N)=[NH2+] | 490.585 | -0.7099 | 185.29 | 12 | 35 | 5 | 5 | 0.084154 |
1yq7 | 2.2 | 2,005 | RIS | A | 901 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
1yqj | 2.0 | 2,005 | 6NP | A | 362 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | Q16539 | Mitogen-activated protein kinase 14 | c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CC[NH2+]2)cc1 | 458.589 | 4.3535 | 58.52 | 5 | 35 | 1 | 4 | 0.425374 |
1yqy | 2.3 | 2,005 | 915 | A | 782 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F | 346.38 | 0.71302 | 104.73 | 5 | 23 | 3 | 5 | 0.538024 |
1yrs | 2.5 | 2,005 | L47 | A | 604 | ic50 | = | 450 | nM | -6.346787 | MOAD | ic50=450.0nM | P52732 | Kinesin-like protein KIF11 | CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccc(O)c1 | 314.772 | 3.7432 | 52.9 | 2 | 22 | 1 | 3 | 0.917636 |
1yrs | 2.5 | 2,005 | L47 | B | 603 | ic50 | = | 450 | nM | -6.346787 | MOAD | ic50=450.0nM | P52732 | Kinesin-like protein KIF11 | CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccc(O)c1 | 314.772 | 3.7432 | 52.9 | 2 | 22 | 1 | 3 | 0.917636 |
1ysg | NMR | 2,005 | 4FC | A | 1000 | kd | = | 300,000 | nM | -3.522879 | BindingDB | Kd=300000nM,EC50=>31500nM,IC50=>99200nM | Q07817 | Apoptosis regulator Bcl-X | O=C([O-])c1ccc(-c2ccc(F)cc2)cc1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
1ysg | NMR | 2,005 | TN1 | A | 1001 | kd | = | 4,300,000 | nM | -2.366532 | BindingDB | Kd=4300000nM | Q07817 | Apoptosis regulator Bcl-X | Oc1cccc2c1CCCC2 | 148.205 | 2.271 | 20.23 | 0 | 11 | 1 | 1 | 0.598034 |
1ysi | NMR | 2,005 | N3B | A | 1000 | kd | = | 1,900 | nM | -5.721246 | BindingDB | IC50=>10000nM,Ki=36nM,Kd=1900nM | Q07817 | Apoptosis regulator Bcl-X | O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1 | 551.621 | 5.7238 | 118.41 | 10 | 38 | 2 | 7 | 0.111929 |
1yv3 | 2.0 | 2,005 | BIT | A | 800 | ic50 | = | 4,900 | nM | -5.309804 | BindingDB | IC50=4900nM | P08799 | Myosin II heavy chain | Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2 | 292.338 | 2.86272 | 52.9 | 1 | 22 | 1 | 4 | 0.87902 |
1yv5 | 2.0 | 2,005 | RIS | A | 901 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
1yvf | 2.5 | 2,005 | PH7 | A | 800 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | O93077 | HCV NS5B POLYMERASE | O=C([O-])/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 | 437.269 | 3.7622 | 78.46 | 6 | 28 | 1 | 4 | 0.596126 |
1yvm | 1.6 | 2,005 | TMG | A | 501 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | P0AE18 | Methionine aminopeptidase | c1ccc2[nH]c(-c3cscn3)nc2c1 | 201.254 | 2.6864 | 41.57 | 1 | 14 | 1 | 3 | 0.657283 |
1yvx | 2.0 | 2,005 | IPC | A | 580 | ic50 | = | 8 | uM | -5.09691 | MOAD | ic50=8.0uM | P26660 | RNA dependent RNA polymerase | Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C(C)C)cc1 | 378.473 | 4.14222 | 60.44 | 5 | 27 | 0 | 4 | 0.670248 |
1yvz | 2.2 | 2,005 | JPC | A | 578 | ic50 | = | 4.4 | uM | -5.356547 | MOAD | ic50=4.4uM | P26660 | RNA dependent RNA polymerase | CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)[O-] | 433.336 | 5.1406 | 60.44 | 5 | 28 | 0 | 4 | 0.559921 |
1yw2 | 2.01 | 2,005 | PGJ | A | 2001 | ic50 | = | 141 | nM | -6.850781 | MOAD | ic50=141.0nM | P47811 | Mitogen-activated protein kinase 14 | CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1 | 423.4 | 4.1963 | 99.61 | 7 | 31 | 1 | 8 | 0.475581 |
1yw7 | 1.85 | 2,006 | A41 | A | 482 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P50579 | Methionine aminopeptidase 2 | Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)[O-])c1 | 290.32 | 1.15932 | 86.3 | 4 | 20 | 1 | 4 | 0.915084 |
1yw8 | 2.65 | 2,006 | A75 | A | 104 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | P50579 | Methionine aminopeptidase 2 | O=C([O-])c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2 | 330.385 | 1.7297 | 86.3 | 4 | 23 | 1 | 4 | 0.924776 |
1yw9 | 1.64 | 2,006 | A84 | A | 482 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P50579 | Methionine aminopeptidase 2 | C[NH+](C)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 | 432.517 | 1.0265 | 90.74 | 7 | 30 | 2 | 4 | 0.683803 |
1ywn | 1.71 | 2,005 | LIF | A | 301 | ic50 | ~ | 0.003 | uM | -8.522879 | MOAD | ic50~0.003uM | P35968 | Vascular endothelial growth factor receptor 2 | COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1 | 537.473 | 6.9495 | 115.3 | 5 | 39 | 3 | 6 | 0.209095 |
1ywo | 1.81 | 2,005 | GLN-MET | P | 1-10 | kd | = | 12.5 | uM | -4.90309 | MOAD | Kd=12.5uM | P10686 | 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma 1 | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCC(N)=O)C(C)C)C(=O)[O-] | 1,147.392 | -7.3753 | 435.54 | 28 | 80 | 10 | 14 | 0.019768 |
1ywr | 1.95 | 2,005 | LI9 | A | 361 | ic50 | = | 32 | nM | -7.49485 | MOAD | ic50=32.0nM | P47811 | Mitogen-activated protein kinase 14 | C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1 | 473.576 | 3.5213 | 81.35 | 6 | 35 | 2 | 6 | 0.449064 |
1yy4 | 2.7 | 2,006 | 4NA | A | 201 | ic50 | = | 2.52 | nM | -8.598599 | BindingDB | IC50=2.52nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1 | 270.715 | 4.5714 | 40.46 | 1 | 19 | 2 | 2 | 0.679834 |
1yy4 | 2.7 | 2,006 | 4NA | B | 202 | ic50 | = | 2.52 | nM | -8.598599 | BindingDB | IC50=2.52nM | Q92731 | Estrogen receptor beta | Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1 | 270.715 | 4.5714 | 40.46 | 1 | 19 | 2 | 2 | 0.679834 |
1yye | 2.03 | 2,006 | 196 | A | 531 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | Q92731 | Estrogen receptor beta | N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 | 279.27 | 3.92878 | 64.25 | 1 | 21 | 2 | 3 | 0.709014 |
1yye | 2.03 | 2,006 | 196 | B | 531 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | Q92731 | Estrogen receptor beta | N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 | 279.27 | 3.92878 | 64.25 | 1 | 21 | 2 | 3 | 0.709014 |
1yyz | 1.85 | 2,005 | AMP | A | 435 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P00636 | Fructose-1,6-bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1yz0 | 2.07 | 2,005 | AMP | B | 1841 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P00636 | Fructose-1,6-bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1yz0 | 2.07 | 2,005 | AMP | A | 1844 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P00636 | Fructose-1,6-bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1yz3 | 2.4 | 2,006 | SKA | B | 3002 | ki | = | 1.55 | nM | -8.809668 | MOAD | Ki=1.55nM | P11086 | Phenylethanolamine N-methyltransferase | Clc1ccc2c(c1Cl)C[NH2+]CC2 | 203.092 | 1.6129 | 16.61 | 0 | 12 | 1 | 0 | 0.659232 |
1yz3 | 2.4 | 2,006 | SKA | A | 3001 | ki | = | 1.55 | nM | -8.809668 | MOAD | Ki=1.55nM | P11086 | Phenylethanolamine N-methyltransferase | Clc1ccc2c(c1Cl)C[NH2+]CC2 | 203.092 | 1.6129 | 16.61 | 0 | 12 | 1 | 0 | 0.659232 |
1z10 | 1.9 | 2,005 | COU | A | 501 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
1z10 | 1.9 | 2,005 | COU | B | 501 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
1z10 | 1.9 | 2,005 | COU | C | 501 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
1z10 | 1.9 | 2,005 | COU | D | 501 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | O=c1ccc2ccccc2o1 | 146.145 | 1.793 | 30.21 | 0 | 11 | 0 | 2 | 0.530222 |
1z11 | 2.05 | 2,005 | 8MO | A | 501 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | COc1c2occc2cc2ccc(=O)oc12 | 216.192 | 2.5478 | 52.58 | 1 | 16 | 0 | 4 | 0.586359 |
1z11 | 2.05 | 2,005 | 8MO | B | 501 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | COc1c2occc2cc2ccc(=O)oc12 | 216.192 | 2.5478 | 52.58 | 1 | 16 | 0 | 4 | 0.586359 |
1z11 | 2.05 | 2,005 | 8MO | C | 501 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | COc1c2occc2cc2ccc(=O)oc12 | 216.192 | 2.5478 | 52.58 | 1 | 16 | 0 | 4 | 0.586359 |
1z11 | 2.05 | 2,005 | 8MO | D | 501 | kd | = | 1.9 | uM | -5.721246 | MOAD | Kd=1.9uM | P11509 | cytochrome P450, family 2, subfamily A, polypeptide 6 | COc1c2occc2cc2ccc(=O)oc12 | 216.192 | 2.5478 | 52.58 | 1 | 16 | 0 | 4 | 0.586359 |
1z16 | 1.72 | 2,005 | LEU | A | 400 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | P0AD96 | Leu/Ile/Val-binding protein | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1z17 | 1.96 | 2,005 | ILE | A | 400 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P0AD96 | Leu/Ile/Val-binding protein | CC[C@H](C)[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
1z18 | 2.1 | 2,005 | VAL | A | 400 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | P0AD96 | Leu/Ile/Val-binding protein | CC(C)[C@H]([NH3+])C(=O)[O-] | 117.148 | -1.9972 | 67.77 | 2 | 8 | 1 | 2 | 0.45437 |
1z1h | 1.85 | 2,005 | HBB | A | 201 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P03369,P03369 | Pol polyprotein,Pol polyprotein | CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1 | 573.756 | 3.1252 | 125.04 | 9 | 40 | 3 | 6 | 0.423462 |
1z1r | 1.85 | 2,005 | HBH | A | 201 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P03369,P03369 | Pol polyprotein,Pol polyprotein | CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1 | 588.727 | 1.3446 | 168.13 | 10 | 41 | 4 | 7 | 0.324788 |
1z2b | 4.1 | 2,005 | VLB | C | 800 | ki | >= | 100,000 | nM | -4 | BindingDB | Ki=>100000nM | Q2HJ86,Q6B856 | Tubulin alpha chain,Tubulin beta chain | CC[C@]1(O)C[C@@H]2C[N@@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[N@H+]6CC[C@]43[C@@H]65)C2)C1 | 813.005 | 1.1567 | 156.5 | 7 | 59 | 5 | 10 | 0.133472 |
1z34 | 2.4 | 2,005 | 2FD | A | 300 | ic50 | = | 0.42 | mM | -3.376751 | MOAD | ic50=0.42mM | null | null | Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | 269.236 | -0.8117 | 119.31 | 2 | 19 | 3 | 8 | 0.609647 |
1z3c | 2.2 | 2,005 | SA8 | A | 299 | ic50 | = | 100 | uM | -4 | MOAD | ic50=100.0uM | Q8SR66 | mRNA CAPPING ENZYME | C[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 382.401 | -5.7071 | 191.52 | 7 | 27 | 5 | 10 | 0.310247 |
1z3j | NMR | 2,005 | NGH | A | 269 | ki | = | 4.3 | nM | -8.366532 | BindingDB | Ki=4.3nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 316.379 | 0.8473 | 95.94 | 7 | 21 | 2 | 5 | 0.574068 |
1z3n | 1.04 | 2,006 | 3NA | A | 320 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P15121 | aldose reductase | O=C([O-])Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21 | 375.351 | 3.009 | 57.95 | 4 | 26 | 0 | 5 | 0.515454 |
1z3t | 1.7 | 2,005 | BGC-BGC | B | 1-2 | kd | = | 115 | uM | -3.939302 | MOAD | Kd=115.0uM | Q7LIJ0 | cellulase | 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 |
1z3v | 1.61 | 2,005 | BGC-GAL | B | 1-2 | kd | = | 77 | uM | -4.113509 | MOAD | Kd=77.0uM | Q7LIJ0 | cellulase | 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 |
1z4n | 1.97 | 2,005 | GL1 | B | 1221 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | P71447 | Beta-phosphoglucomutase | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1z4n | 1.97 | 2,005 | GL1 | A | 1220 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | P71447 | Beta-phosphoglucomutase | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1z4o | 1.9 | 2,005 | GL1 | B | 1221 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | P71447 | Beta-phosphoglucomutase | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1z4o | 1.9 | 2,005 | GL1 | A | 1220 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | P71447 | Beta-phosphoglucomutase | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1z5m | 2.17 | 2,005 | LI8 | A | 501 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | O15530 | 3-phosphoinositide dependent protein kinase-1 | CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br | 547.458 | 3.0401 | 154.37 | 10 | 35 | 5 | 7 | 0.226312 |
1z5n | 2.1 | 2,005 | ADE | A | 234 | ki | = | 300 | uM | -3.522879 | MOAD | Ki=300.0uM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
1z5n | 2.1 | 2,005 | ADE | B | 236 | ki | = | 300 | uM | -3.522879 | MOAD | Ki=300.0uM | P0AF12,P0AF12 | MTA/SAH nucleosidase,MTA/SAH nucleosidase | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
1z62 | 1.9 | 2,006 | IAA | A | 992 | ki | = | 16 | uM | -4.79588 | MOAD | Ki=16.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])CO/N=C1\C2=CC=CCC2=[NH+]\C1=C1/C(=O)N=C2CC=CC=C21 | 335.319 | -1.348 | 105.12 | 3 | 25 | 1 | 5 | 0.508483 |
1z62 | 1.9 | 2,006 | IAA | A | 990 | ki | = | 16 | uM | -4.79588 | MOAD | Ki=16.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])CO/N=C1\C2=CC=CCC2=[NH+]\C1=C1/C(=O)N=C2CC=CC=C21 | 335.319 | -1.348 | 105.12 | 3 | 25 | 1 | 5 | 0.508483 |
1z62 | 1.9 | 2,006 | IAA | A | 991 | ki | = | 16 | uM | -4.79588 | MOAD | Ki=16.0uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])CO/N=C1\C2=CC=CCC2=[NH+]\C1=C1/C(=O)N=C2CC=CC=C21 | 335.319 | -1.348 | 105.12 | 3 | 25 | 1 | 5 | 0.508483 |
1z6d | 1.54 | 2,005 | IMP | B | 1920 | ki | = | 4.6 | mM | -2.337242 | MOAD | Ki=4.6mM | P61823 | Ribonuclease pancreatic | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1z6d | 1.54 | 2,005 | IMP | A | 920 | ki | = | 4.6 | mM | -2.337242 | MOAD | Ki=4.6mM | P61823 | Ribonuclease pancreatic | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1z6d | 1.54 | 2,005 | IMP | A | 919 | ki | = | 4.6 | mM | -2.337242 | MOAD | Ki=4.6mM | P61823 | Ribonuclease pancreatic | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1z6d | 1.54 | 2,005 | IMP | A | 921 | ki | = | 4.6 | mM | -2.337242 | MOAD | Ki=4.6mM | P61823 | Ribonuclease pancreatic | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1z6d | 1.54 | 2,005 | IMP | B | 1921 | ki | = | 4.6 | mM | -2.337242 | MOAD | Ki=4.6mM | P61823 | Ribonuclease pancreatic | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
1z6e | 1.8 | 2,006 | IK8 | A | 711 | ki | = | 0.19 | nM | -9.721246 | MOAD | Ki=0.19nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | C[NH+](C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 | 529.478 | 2.8361 | 121.23 | 6 | 38 | 3 | 8 | 0.291113 |
1z6j | 2.0 | 2,005 | PY3 | H | 403 | ic50 | = | 0.0094 | uM | -8.026872 | MOAD | ic50=0.0094uM | P08709,P08709 | Coagulation factor VII,Coagulation factor VII | CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH2+])cc2C(=O)Nc2ccncc2)c1 | 653.768 | 1.2692 | 224.74 | 13 | 48 | 7 | 9 | 0.062569 |
1z6p | 2.4 | 2,005 | 194 | A | 843 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1 | 420.333 | 1.3664 | 161.73 | 7 | 31 | 1 | 8 | 0.442471 |
1z6q | 2.03 | 2,005 | 195 | A | 843 | ic50 | = | 74 | nM | -7.130768 | MOAD | ic50=74.0nM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1 | 584.453 | 2.5269 | 233.97 | 10 | 43 | 2 | 11 | 0.202844 |
1z6s | 1.5 | 2,005 | AMP | B | 1102 | ki | = | 46 | uM | -4.337242 | MOAD | Ki=46.0uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1z6s | 1.5 | 2,005 | AMP | A | 1101 | ki | = | 46 | uM | -4.337242 | MOAD | Ki=46.0uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1z71 | 1.8 | 2,005 | L17 | A | 1001 | ki | = | 0.66 | nM | -9.180456 | MOAD | Ki=0.66nM | P00734 | thrombin | C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c1cccc(Cl)c1 | 497.329 | 3.884 | 95.01 | 8 | 33 | 2 | 4 | 0.364957 |
1z89 | 1.43 | 2,006 | 62P | A | 600 | kd | = | 0.000001 | M | -6.041393 | MOAD | Ka=1100000.0M^-1 | P15121 | aldose reductase | Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12 | 324.745 | 2.31072 | 93.03 | 2 | 21 | 1 | 5 | 0.780406 |
1z8n | 2.8 | 2,006 | 1IQ | A | 694 | ki | = | 3,000 | nM | -5.522879 | BindingDB | Ki=3000nM | P17597 | Acetolactate synthase | CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O | 310.333 | 0.8894 | 94.48 | 3 | 23 | 1 | 5 | 0.910534 |
1z8n | 2.8 | 2,006 | 1IQ | A | 695 | ki | = | 3,000 | nM | -5.522879 | BindingDB | Ki=3000nM | P17597 | Acetolactate synthase | CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O | 310.333 | 0.8894 | 94.48 | 3 | 23 | 1 | 5 | 0.910534 |
1z95 | 1.8 | 2,005 | 198 | A | 501 | ki | = | 76 | nM | -7.119186 | MOAD | Ki=76.0nM | P10275 | Androgen Receptor | C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
1z9g | 1.7 | 2,005 | RRT | E | 1006 | ki | = | 2.3 | uM | -5.638272 | MOAD | Ki=2.3uM | P00800 | Thermolysin | O=C([O-])CC(=O)N[C@@H](CS)Cc1ccccc1 | 252.315 | -0.2163 | 69.23 | 6 | 17 | 2 | 4 | 0.543236 |
1z9y | 1.66 | 2,006 | FUN | A | 500 | ki | = | 65,000 | nM | -4.187087 | BindingDB | Ki=6.5e+4nM | P00918 | Carbonic anhydrase II | NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl | 329.741 | 0.556 | 125.46 | 5 | 21 | 2 | 6 | 0.824922 |
1zaf | 2.2 | 2,006 | 789 | B | 202 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | Q92731 | Estrogen receptor beta | O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21 | 317.138 | 3.5573 | 57.53 | 1 | 19 | 2 | 3 | 0.845413 |
1zaf | 2.2 | 2,006 | 789 | A | 201 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | Q92731 | Estrogen receptor beta | O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21 | 317.138 | 3.5573 | 57.53 | 1 | 19 | 2 | 3 | 0.845413 |
1zaj | 1.89 | 2,005 | M2P | B | 3002 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P00883 | Fructose-bisphosphate aldolase A | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 338.098 | -5.8794 | 225.76 | 9 | 20 | 4 | 12 | 0.288094 |
1zaj | 1.89 | 2,005 | M2P | A | 3001 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P00883 | Fructose-bisphosphate aldolase A | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 338.098 | -5.8794 | 225.76 | 9 | 20 | 4 | 12 | 0.288094 |
1zaj | 1.89 | 2,005 | M2P | C | 3003 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P00883 | Fructose-bisphosphate aldolase A | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 338.098 | -5.8794 | 225.76 | 9 | 20 | 4 | 12 | 0.288094 |
1zaj | 1.89 | 2,005 | M2P | D | 3004 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P00883 | Fructose-bisphosphate aldolase A | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 338.098 | -5.8794 | 225.76 | 9 | 20 | 4 | 12 | 0.288094 |
1zap | 2.5 | 1,997 | A70 | A | 500 | ki | = | 0.17 | nM | -9.769551 | MOAD | Ki=0.17nM | P0CS83 | SECRETED ASPARTIC PROTEINASE | CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CC[NH+](C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C | 740.067 | 3.6457 | 126.73 | 18 | 53 | 4 | 5 | 0.171299 |
1zc9 | 2.0 | 2,006 | PMP | A | 502 | kd | = | 0.6 | mM | -3.221849 | MOAD | Kd=0.6mM | P16932 | 2,2-dialkylglycine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O | 247.167 | -1.81718 | 133.18 | 4 | 16 | 2 | 6 | 0.601703 |
1zd2 | 3.0 | 2,006 | NC3 | P | 700 | ic50 | >= | 500,000 | nM | -3.30103 | BindingDB | IC50=>500000nM | P34913 | epoxide hydrolase 2, cytoplasmic | O=C([O-])CNC(=O)NC1CCCCC1 | 199.23 | -0.6318 | 81.26 | 3 | 14 | 2 | 3 | 0.634519 |
1zd3 | 2.3 | 2,006 | NC4 | A | 790 | ic50 | > | 500 | uM | -3.30103 | MOAD | ic50>500.0uM | P34913 | epoxide hydrolase 2, cytoplasmic | O=C([O-])CCCNC(=O)NC1CCCCC1 | 227.284 | 0.1484 | 81.26 | 5 | 16 | 2 | 3 | 0.655815 |
1zd4 | 2.7 | 2,006 | NC6 | A | 700 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | P34913 | epoxide hydrolase 2, cytoplasmic | O=C([O-])CCCCCNC(=O)NC1CCCCC1 | 255.338 | 0.9286 | 81.26 | 7 | 18 | 2 | 3 | 0.663915 |
1zdp | 1.7 | 2,005 | TIO | E | 1006 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P00800 | Thermolysin | O=C([O-])CNC(=O)[C@@H](CS)Cc1ccccc1 | 252.315 | -0.3588 | 69.23 | 6 | 17 | 2 | 4 | 0.679424 |
1zds | 1.55 | 2,006 | ACM | A | 2500 | kd | = | 71.3 | mM | -1.14691 | MOAD | Kd=71.3mM | P38501 | Copper-containing nitrite reductase | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
1zds | 1.55 | 2,006 | ACM | A | 2503 | kd | = | 71.3 | mM | -1.14691 | MOAD | Kd=71.3mM | P38501,P38501 | Copper-containing nitrite reductase,Copper-containing nitrite reductase | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
1zds | 1.55 | 2,006 | ACM | B | 2501 | kd | = | 71.3 | mM | -1.14691 | MOAD | Kd=71.3mM | P38501 | Copper-containing nitrite reductase | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
1zds | 1.55 | 2,006 | ACM | C | 2502 | kd | = | 71.3 | mM | -1.14691 | MOAD | Kd=71.3mM | P38501 | Copper-containing nitrite reductase | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
1zds | 1.55 | 2,006 | ACM | C | 2505 | kd | = | 71.3 | mM | -1.14691 | MOAD | Kd=71.3mM | P38501,P38501 | Copper-containing nitrite reductase,Copper-containing nitrite reductase | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
1zds | 1.55 | 2,006 | ACM | B | 2504 | kd | = | 71.3 | mM | -1.14691 | MOAD | Kd=71.3mM | P38501,P38501 | Copper-containing nitrite reductase,Copper-containing nitrite reductase | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
1ze8 | 2.0 | 2,005 | PIU | A | 1 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | P00918 | Carbonic anhydrase II | Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1 | 305.423 | 1.78946 | 64.04 | 4 | 21 | 1 | 2 | 0.875331 |
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