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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2nns | 1.03 | 2,007 | M25 | A | 301 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P00918 | Carbonic anhydrase 2 | CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 242.3 | 0.0126 | 89.26 | 4 | 16 | 2 | 3 | 0.779195 |
2nnv | 1.1 | 2,007 | M29 | A | 301 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P00918 | Carbonic anhydrase 2 | CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1 | 257.311 | 0.8297 | 86.46 | 5 | 17 | 1 | 4 | 0.791429 |
2nnv | 1.1 | 2,007 | M29 | A | 302 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P00918 | Carbonic anhydrase 2 | CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1 | 257.311 | 0.8297 | 86.46 | 5 | 17 | 1 | 4 | 0.791429 |
2no3 | 3.2 | 2,007 | 859 | A | 901 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | P45983 | Mitogen-activated protein kinase 8 | NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 | 321.34 | 2.7683 | 113.16 | 5 | 24 | 4 | 6 | 0.574501 |
2no3 | 3.2 | 2,007 | 859 | B | 902 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | P45983 | Mitogen-activated protein kinase 8 | NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 | 321.34 | 2.7683 | 113.16 | 5 | 24 | 4 | 6 | 0.574501 |
2nos | 2.3 | 1,998 | AGU | A | 903 | ic50 | = | 26,550 | nM | -4.575935 | BindingDB | IC50=26550nM | P29477 | INDUCIBLE NITRIC OXIDE SYNTHASE | NNC(N)=[NH2+] | 75.095 | -3.4765 | 89.66 | 0 | 5 | 4 | 1 | 0.104268 |
2np8 | 2.25 | 2,006 | CC3 | A | 394 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | O14965 | Serine/threonine-protein kinase 6 | O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 | 413.403 | 5.3311 | 78.94 | 6 | 30 | 3 | 5 | 0.509031 |
2np9 | 2.45 | 2,007 | YE1 | C | 999 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | Q8KLK7,Q8KLK7 | DpgC,DpgC | 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)NCCNC(=O)Cc1cc(O)cc(O)c1 | 896.59 | -4.353 | 427.44 | 21 | 59 | 8 | 24 | 0.036986 |
2np9 | 2.45 | 2,007 | YE1 | A | 999 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | Q8KLK7,Q8KLK7 | DpgC,DpgC | 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)NCCNC(=O)Cc1cc(O)cc(O)c1 | 896.59 | -4.353 | 427.44 | 21 | 59 | 8 | 24 | 0.036986 |
2np9 | 2.45 | 2,007 | YE1 | B | 999 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | Q8KLK7,Q8KLK7 | DpgC,DpgC | 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)NCCNC(=O)Cc1cc(O)cc(O)c1 | 896.59 | -4.353 | 427.44 | 21 | 59 | 8 | 24 | 0.036986 |
2npa | 2.3 | 2,007 | MMB | A | 1201 | ec50 | = | 19 | nM | -7.721246 | BindingDB | EC50=19nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CCCO/N=C(\C)[C@@H](Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] | 435.5 | 3.94012 | 96.98 | 11 | 32 | 0 | 7 | 0.257081 |
2npa | 2.3 | 2,007 | MMB | C | 2201 | ec50 | = | 19 | nM | -7.721246 | BindingDB | EC50=19nM | Q07869,Q07869 | Peroxisome proliferator-activated receptor alpha,Peroxisome proliferator-activated receptor alpha | CCCO/N=C(\C)[C@@H](Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] | 435.5 | 3.94012 | 96.98 | 11 | 32 | 0 | 7 | 0.257081 |
2npq | 1.8 | 2,007 | BOG | A | 1000 | kd | = | 3.08 | uM | -5.511449 | MOAD | Kd=3.08uM | Q16539 | Mitogen-activated protein kinase 14 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 292.372 | 0.1634 | 99.38 | 9 | 20 | 4 | 6 | 0.451952 |
2npq | 1.8 | 2,007 | BOG | A | 2000 | kd | = | 3.08 | uM | -5.511449 | MOAD | Kd=3.08uM | Q16539 | Mitogen-activated protein kinase 14 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 292.372 | 0.1634 | 99.38 | 9 | 20 | 4 | 6 | 0.451952 |
2nq6 | 1.5 | 2,006 | HM4 | A | 410 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P53582 | Methionine aminopeptidase 1 | CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1 | 320.374 | 3.1374 | 93.21 | 3 | 22 | 2 | 6 | 0.905918 |
2nq7 | 1.6 | 2,006 | HM5 | A | 410 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P53582 | Methionine aminopeptidase 1 | CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | 304.375 | 2.775 | 83.98 | 3 | 21 | 2 | 5 | 0.912913 |
2nq8 | 2.5 | 2,007 | ZID | B | 450 | ic50 | = | 320 | nM | -6.49485 | MOAD | ic50=320.0nM | Q9BJJ9,Q9BH77 | Enoyl-acyl carrier reductase,Enoyl-acyl carrier reductase | NC(=O)c1c[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)ccc1C(=O)c1ccncc1 | 767.518 | -3.6539 | 353.88 | 13 | 52 | 6 | 21 | 0.043364 |
2nq8 | 2.5 | 2,007 | ZID | A | 550 | ic50 | = | 320 | nM | -6.49485 | MOAD | ic50=320.0nM | Q9BJJ9,Q9BH77 | Enoyl-acyl carrier reductase,Enoyl-acyl carrier reductase | NC(=O)c1c[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)ccc1C(=O)c1ccncc1 | 767.518 | -3.6539 | 353.88 | 13 | 52 | 6 | 21 | 0.043364 |
2nsd | 1.9 | 2,007 | 4PI | A | 400 | ic50 | = | 5.16 | uM | -5.28735 | MOAD | ic50=5.16uM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase,Enoyl-[acyl-carrier-protein] reductase | Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 | 293.41 | 4.08992 | 20.31 | 3 | 22 | 0 | 1 | 0.834397 |
2nsd | 1.9 | 2,007 | 4PI | B | 400 | ic50 | = | 5.16 | uM | -5.28735 | MOAD | ic50=5.16uM | P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase,Enoyl-[acyl-carrier-protein] reductase | Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 | 293.41 | 4.08992 | 20.31 | 3 | 22 | 0 | 1 | 0.834397 |
2nsi | 3.0 | 2,000 | ITU | A | 800 | ic50 | = | 160 | nM | -6.79588 | BindingDB | IC50=160nM | P35228,P35228 | PROTEIN (NITRIC OXIDE SYNTHASE),PROTEIN (NITRIC OXIDE SYNTHASE) | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
2nsi | 3.0 | 2,000 | ITU | B | 801 | ic50 | = | 160 | nM | -6.79588 | BindingDB | IC50=160nM | P35228,P35228 | PROTEIN (NITRIC OXIDE SYNTHASE),PROTEIN (NITRIC OXIDE SYNTHASE) | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
2nsi | 3.0 | 2,000 | ITU | C | 802 | ic50 | = | 160 | nM | -6.79588 | BindingDB | IC50=160nM | P35228,P35228 | PROTEIN (NITRIC OXIDE SYNTHASE),PROTEIN (NITRIC OXIDE SYNTHASE) | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
2nsi | 3.0 | 2,000 | ITU | D | 803 | ic50 | = | 160 | nM | -6.79588 | BindingDB | IC50=160nM | P35228,P35228 | PROTEIN (NITRIC OXIDE SYNTHASE),PROTEIN (NITRIC OXIDE SYNTHASE) | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
2nsj | 2.31 | 2,007 | C2R | A | 242 | kd | = | 16.3 | uM | -4.787812 | MOAD | Kd=16.3uM | P0AG18 | Phosphoribosylaminoimidazole carboxylase catalytic subunit | Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 336.173 | -4.7067 | 206.08 | 5 | 22 | 3 | 12 | 0.435045 |
2nsl | 2.0 | 2,007 | C2R | A | 300 | kd | = | 20.9 | uM | -4.679854 | MOAD | Kd=20.9uM | P0AG18 | Phosphoribosylaminoimidazole carboxylase catalytic subunit | Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 336.173 | -4.7067 | 206.08 | 5 | 22 | 3 | 12 | 0.435045 |
2nsx | 2.11 | 2,006 | IFM | D | 503 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P04062,P04062 | Glucosylceramidase,Glucosylceramidase | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
2nsx | 2.11 | 2,006 | IFM | B | 506 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P04062,P04062 | Glucosylceramidase,Glucosylceramidase | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
2nt7 | 2.1 | 2,007 | 902 | A | 800 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br | 632.542 | 2.8927 | 153.23 | 10 | 39 | 2 | 10 | 0.268803 |
2nta | 2.1 | 2,007 | 521 | A | 301 | ki | = | 16 | uM | -4.79588 | MOAD | Ki=16.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1 | 328.802 | 2.2495 | 66.48 | 2 | 20 | 1 | 4 | 0.919109 |
2ntj | 2.5 | 2,007 | P1H | B | 400 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH | CCCc1cc(C(=O)[C@H]2C=CN([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C=C2C(N)=O)ccn1 | 810.607 | -2.4939 | 353.24 | 15 | 55 | 6 | 22 | 0.068253 |
2ntj | 2.5 | 2,007 | P1H | A | 300 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH | CCCc1cc(C(=O)[C@H]2C=CN([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C=C2C(N)=O)ccn1 | 810.607 | -2.4939 | 353.24 | 15 | 55 | 6 | 22 | 0.068253 |
2ntv | 2.1 | 2,007 | P1H | A | 300 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q9CBM1 | Enoyl-[ACP] reductase | CCCc1cc(C(=O)[C@H]2C=CN([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C=C2C(N)=O)ccn1 | 810.607 | -2.4939 | 353.24 | 15 | 55 | 6 | 22 | 0.068253 |
2ntv | 2.1 | 2,007 | P1H | B | 400 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q9CBM1 | Enoyl-[ACP] reductase | CCCc1cc(C(=O)[C@H]2C=CN([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C=C2C(N)=O)ccn1 | 810.607 | -2.4939 | 353.24 | 15 | 55 | 6 | 22 | 0.068253 |
2nv6 | 1.9 | 2,006 | ZID | A | 300 | ic50 | = | 323 | nM | -6.490797 | MOAD | ic50=323.0nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH | NC(=O)c1c[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)ccc1C(=O)c1ccncc1 | 767.518 | -3.6539 | 353.88 | 13 | 52 | 6 | 21 | 0.043364 |
2nv7 | 2.1 | 2,007 | 555 | A | 501 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q92731 | Estrogen receptor beta | ON=Cc1ccc(-c2ccc(O)cc2)c2ccccc12 | 263.296 | 4.0205 | 52.82 | 2 | 20 | 2 | 3 | 0.41657 |
2nv7 | 2.1 | 2,007 | 555 | B | 501 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q92731 | Estrogen receptor beta | ON=Cc1ccc(-c2ccc(O)cc2)c2ccccc12 | 263.296 | 4.0205 | 52.82 | 2 | 20 | 2 | 3 | 0.41657 |
2nvc | 1.65 | 2,007 | ITA | A | 600 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P15121 | Aldose reductase | O=C([O-])COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(CC(=O)[O-])C2=O | 391.313 | -2.3591 | 161.01 | 5 | 27 | 0 | 9 | 0.507639 |
2nvd | 1.55 | 2,007 | ITB | A | 800 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | P15121 | Aldose reductase | O=C([O-])CN1C(=O)c2c(c(C(=O)[O-])cc3ccccc23)S1(=O)=O | 333.277 | -1.9023 | 134.71 | 3 | 23 | 0 | 7 | 0.63974 |
2nvd | 1.55 | 2,007 | ITB | A | 600 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | P15121 | Aldose reductase | O=C([O-])CN1C(=O)c2c(c(C(=O)[O-])cc3ccccc23)S1(=O)=O | 333.277 | -1.9023 | 134.71 | 3 | 23 | 0 | 7 | 0.63974 |
2nvd | 1.55 | 2,007 | ITB | A | 700 | ic50 | = | 0.55 | uM | -6.259637 | MOAD | ic50=0.55uM | P15121 | Aldose reductase | O=C([O-])CN1C(=O)c2c(c(C(=O)[O-])cc3ccccc23)S1(=O)=O | 333.277 | -1.9023 | 134.71 | 3 | 23 | 0 | 7 | 0.63974 |
2nws | 1.8 | 2,007 | A5P | A | 1269 | kd | = | 5.44 | uM | -5.264401 | MOAD | Kd=5.44uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nws | 1.8 | 2,007 | A5P | B | 2269 | kd | = | 5.44 | uM | -5.264401 | MOAD | Kd=5.44uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nww | 3.2 | 2,007 | TB1 | A | 423 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | O59010 | 425aa long hypothetical proton glutamate symport protein | [NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-] | 238.219 | -3.3179 | 117.13 | 6 | 17 | 1 | 5 | 0.556225 |
2nww | 3.2 | 2,007 | TB1 | B | 423 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | O59010 | 425aa long hypothetical proton glutamate symport protein | [NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-] | 238.219 | -3.3179 | 117.13 | 6 | 17 | 1 | 5 | 0.556225 |
2nww | 3.2 | 2,007 | TB1 | C | 423 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | O59010 | 425aa long hypothetical proton glutamate symport protein | [NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-] | 238.219 | -3.3179 | 117.13 | 6 | 17 | 1 | 5 | 0.556225 |
2nx1 | 1.8 | 2,007 | RP5 | A | 1269 | kd | = | 0.02 | uM | -7.69897 | MOAD | Kd=0.02uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O | 228.093 | -3.7293 | 142.34 | 3 | 14 | 3 | 8 | 0.418145 |
2nx1 | 1.8 | 2,007 | RP5 | B | 2269 | kd | = | 0.02 | uM | -7.69897 | MOAD | Kd=0.02uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O | 228.093 | -3.7293 | 142.34 | 3 | 14 | 3 | 8 | 0.418145 |
2nx3 | 2.1 | 2,007 | A5P | I | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | J | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | H | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | G | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | F | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | B | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | C | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | K | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | A | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | E | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nx3 | 2.1 | 2,007 | A5P | L | 269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nxe | 1.75 | 2,006 | SAM | A | 302 | kd | = | 5.5 | uM | -5.259637 | MOAD | Kd=5.5uM | Q84BQ9 | Ribosomal protein L11 methyltransferase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2nxe | 1.75 | 2,006 | SAM | B | 303 | kd | = | 5.5 | uM | -5.259637 | MOAD | Kd=5.5uM | Q84BQ9 | Ribosomal protein L11 methyltransferase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2nxg | 1.95 | 2,007 | A5P | A | 1269 | kd | = | 17 | uM | -4.769551 | MOAD | Kd=17.0uM | O66496,O66496 | 2-dehydro-3-deoxyphosphooctonate aldolase,2-dehydro-3-deoxyphosphooctonate aldolase | O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CO | 230.109 | -4.0933 | 153.34 | 6 | 14 | 4 | 8 | 0.335611 |
2nyr | 2.06 | 2,006 | SVR | B | 401 | ic50 | = | 25,000 | nM | -4.60206 | BindingDB | IC50=25000nM | Q9NXA8,Q9NXA8 | NAD-dependent deacetylase sirtuin-5,NAD-dependent deacetylase sirtuin-5 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
2o0u | 2.1 | 2,007 | C0M | A | 2000 | ic50 | = | 3.2 | uM | -5.49485 | MOAD | ic50=3.2uM | P53779 | Mitogen-activated protein kinase 10 | N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CC[NH+]1CCCCC1)C2 | 473.622 | 3.36888 | 77.64 | 5 | 34 | 2 | 4 | 0.596542 |
2o1c | 1.8 | 2,007 | PPV | A | 163 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P0AFC0 | dATP pyrophosphohydrolase | O=P([O-])([O-])OP(=O)([O-])[O-] | 173.941 | -3.3396 | 135.61 | 2 | 9 | 0 | 7 | 0.398625 |
2o1c | 1.8 | 2,007 | PPV | B | 165 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P0AFC0 | dATP pyrophosphohydrolase | O=P([O-])([O-])OP(=O)([O-])[O-] | 173.941 | -3.3396 | 135.61 | 2 | 9 | 0 | 7 | 0.398625 |
2o1c | 1.8 | 2,007 | PPV | C | 163 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P0AFC0 | dATP pyrophosphohydrolase | O=P([O-])([O-])OP(=O)([O-])[O-] | 173.941 | -3.3396 | 135.61 | 2 | 9 | 0 | 7 | 0.398625 |
2o1o | 2.42 | 2,006 | RIS | A | 400 | ki | = | 0.38 | nM | -9.420216 | MOAD | Ki=0.38nM | Q5CR09,Q5CR09 | Putative farnesyl pyrophosphate synthase,Putative farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
2o1o | 2.42 | 2,006 | RIS | B | 400 | ki | = | 0.38 | nM | -9.420216 | MOAD | Ki=0.38nM | Q5CR09,Q5CR09 | Putative farnesyl pyrophosphate synthase,Putative farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
2o1v | 2.45 | 2,007 | ADP | A | 301 | kd | ~ | 5 | uM | -5.30103 | MOAD | Kd~5.0uM | P41148 | Endoplasmin | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
2o1v | 2.45 | 2,007 | ADP | B | 302 | kd | ~ | 5 | uM | -5.30103 | MOAD | Kd~5.0uM | P41148 | Endoplasmin | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
2o2s | 2.6 | 2,006 | TCL | B | 706 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | Q6UCJ9 | Enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2o2s | 2.6 | 2,006 | TCL | A | 705 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | Q6UCJ9 | Enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2o2u | 2.45 | 2,007 | 738 | A | 403 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P53779 | Mitogen-activated protein kinase 10 | N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2 | 300.358 | 3.88998 | 52.89 | 2 | 21 | 1 | 3 | 0.914436 |
2o2y | 2.2 | 2,006 | TCL | A | 705 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | Q9BH77,Q9BH77 | Enoyl-acyl carrier reductase,Enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2o2y | 2.2 | 2,006 | TCL | B | 706 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | Q9BH77,Q9BH77 | Enoyl-acyl carrier reductase,Enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2o2y | 2.2 | 2,006 | TCL | C | 708 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | Q9BH77,Q9BH77 | Enoyl-acyl carrier reductase,Enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2o2y | 2.2 | 2,006 | TCL | D | 707 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | Q9BH77,Q9BH77 | Enoyl-acyl carrier reductase,Enoyl-acyl carrier reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2o3p | 2.24 | 2,007 | QUE | A | 501 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.43419 |
2o3z | 2.25 | 2,007 | AI7 | B | 301 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | O67648,O67648 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase,UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | CCCCCCCOc1cccc(C(=O)[O-])c1 | 235.303 | 2.3993 | 49.36 | 8 | 17 | 0 | 3 | 0.649983 |
2o3z | 2.25 | 2,007 | AI7 | A | 301 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | O67648,O67648 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase,UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | CCCCCCCOc1cccc(C(=O)[O-])c1 | 235.303 | 2.3993 | 49.36 | 8 | 17 | 0 | 3 | 0.649983 |
2o4j | 1.74 | 2,007 | VD4 | A | 500 | ki | = | 0.08 | nM | -10.09691 | MOAD | Ki=0.08nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)/C(=C(/C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O | 414.63 | 5.7689 | 60.69 | 5 | 30 | 3 | 3 | 0.500604 |
2o4k | 1.6 | 2,006 | DR7 | A | 301 | kd | = | 35 | pM | -10.455932 | MOAD | Kd=35.0pM | null | null | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 704.869 | 4.2116 | 171.22 | 14 | 51 | 5 | 9 | 0.154312 |
2o4l | 1.33 | 2,006 | TPV | A | 403 | kd | = | 608 | pM | -9.216096 | MOAD | Kd=608.0pM | null | null | CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 601.667 | 6.1278 | 108.42 | 11 | 42 | 1 | 6 | 0.26516 |
2o4n | 2.0 | 2,006 | TPV | A | 300 | kd | = | 15,010 | pM | -7.823619 | MOAD | Kd=15010.0pM | null | null | CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 601.667 | 6.1278 | 108.42 | 11 | 42 | 1 | 6 | 0.26516 |
2o4p | 1.8 | 2,006 | TPV | A | 300 | kd | = | 19 | pM | -10.721246 | MOAD | Kd=19.0pM | Q5RZ08,Q5RZ08 | protease,protease | CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 601.667 | 6.1278 | 108.42 | 11 | 42 | 1 | 6 | 0.26516 |
2o4r | 1.98 | 2,007 | VD5 | A | 500 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | P13053 | Vitamin D3 receptor | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)/C(=C(\C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O | 414.63 | 5.7689 | 60.69 | 5 | 30 | 3 | 3 | 0.500604 |
2o4s | 1.54 | 2,006 | AB1 | A | 400 | kd | = | 31 | pM | -10.508638 | MOAD | Kd=31.0pM | null | null | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 628.814 | 4.32814 | 120 | 15 | 46 | 4 | 5 | 0.199874 |
2o4z | 2.1 | 2,007 | HSW | A | 300 | ki | = | 566 | nM | -6.247184 | MOAD | Ki=566.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)NO | 112.11 | -1.8313 | 92.42 | 1 | 6 | 3 | 3 | 0.348158 |
2o5d | 2.2 | 2,007 | VR1 | A | 600 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P26663 | HCV | CCc1ccc(/C=C2\SC(N[C@H](C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(F)cc3)=NC2=O)o1 | 558.569 | 3.6956 | 160.98 | 8 | 38 | 2 | 9 | 0.238568 |
2o5d | 2.2 | 2,007 | VR1 | B | 600 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P26663 | HCV | CCc1ccc(/C=C2\SC(N[C@H](C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(F)cc3)=NC2=O)o1 | 558.569 | 3.6956 | 160.98 | 8 | 38 | 2 | 9 | 0.238568 |
2o5k | 3.2 | 2,007 | HBM | A | 0 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P49841 | Glycogen synthase kinase-3 beta | CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1 | 519.41 | 4.5863 | 124.18 | 7 | 34 | 4 | 5 | 0.284528 |
2o5z | 2.4 | 2,007 | ANO | H | 501 | kd | = | 110 | mM | -0.958607 | MOAD | Kd=110.0mM | null | null | C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 288.431 | 4.1673 | 34.14 | 0 | 21 | 0 | 2 | 0.670234 |
2o63 | 2.0 | 2,007 | MYC | A | 501 | ic50 | = | 0.78 | uM | -6.107905 | MOAD | ic50=0.78uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | 318.237 | 1.6936 | 151.59 | 1 | 23 | 6 | 8 | 0.37075 |
2o64 | 2.44 | 2,007 | MYU | A | 501 | ic50 | = | 0.34 | uM | -6.468521 | MOAD | ic50=0.34uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12 | 318.237 | 1.6936 | 151.59 | 1 | 23 | 6 | 8 | 0.37075 |
2o65 | 2.85 | 2,007 | MYF | A | 501 | ic50 | = | 650 | nM | -6.187087 | BindingDB | IC50=650nM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.43419 |
2o7n | 1.75 | 2,007 | 2O7 | A | 1 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P20701 | Integrin alpha-L | N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@]12Cc1ccc(C#N)cc1 | 408.288 | 4.75976 | 67.89 | 3 | 28 | 0 | 3 | 0.735584 |
2o8h | 1.8 | 2,007 | 227 | A | 999 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q9QYJ6 | Phosphodiesterase-10A | COc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CC[NH+](C)CC5)c4C3)c2cc1OC | 484.602 | 0.7287 | 89.3 | 5 | 34 | 1 | 7 | 0.571158 |
2o8w | 1.86 | 2,007 | PL0 | A | 800 | ki | = | 20,600 | nM | -4.686133 | BindingDB | IC50=20000nM,Ki=20600nM | P00749 | Urokinase plasminogen activator | NC(=[NH2+])Nc1ccccc1 | 136.178 | -0.8277 | 63.64 | 1 | 10 | 3 | 0 | 0.348415 |
2o99 | 1.7 | 2,007 | GOA | D | 901 | kd | = | 0.9 | uM | -6.045757 | BioLiP | Kd=0.9+-2uM (17426033) | P16528,P16528 | Acetate operon repressor,Acetate operon repressor | O=C([O-])CO | 75.043 | -2.2714 | 60.36 | 1 | 5 | 1 | 3 | 0.381979 |
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