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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1d4s | 2.5 | 1,999 | TPV | A | 201 | ki | = | 0.008 | nM | -11.09691 | MOAD | Ki=0.008nM | P03367,P03367 | PROTEIN (HIV-1 PROTEASE),PROTEIN (HIV-1 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 |
1d4y | 1.97 | 1,999 | TPV | A | 501 | ki | = | 0.008 | nM | -11.09691 | MOAD | Ki=0.008nM | P03367,P03367 | PROTEIN (HIV-1 PROTEASE),PROTEIN (HIV-1 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 |
1d6h | 2.15 | 2,000 | COA | A | 390 | kd | = | 128 | nM | -6.89279 | MOAD | Kd=128.0nM | P30074 | CHALCONE SYNTHASE | 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)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
1d6v | 2.0 | 2,000 | HOP | H | 401 | kd | = | 670 | nM | -6.173925 | MOAD | Kd=670.0nM | P01857,P01834 | CHIMERIC GERMLINE PRECURSOR OF OXY-COPE CATALYTIC ANTIBODY AZ-28 (HEAVY CHAIN),CHIMERIC GERMLINE PRECURSOR OF OXY-COPE CATALYTIC ANTIBODY AZ-28 (LIGHT CHAIN) | O=C([O-])CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1 | 380.464 | 2.3587 | 89.46 | 7 | 28 | 2 | 4 | 0.721835 |
1d6w | 2.0 | 2,000 | 00R | A | 380 | ki | = | 1,100 | nM | -5.958607 | MOAD | Ki=1100.0nM | P00734 | THROMBIN | Nc1ncc([C@H]2CC[C@H](NC(=O)[C@@H]3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1 | 527.607 | 0.5442 | 166.87 | 7 | 37 | 3 | 10 | 0.377091 |
1d7i | 1.9 | 1,999 | DSS | B | 302 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | P62942 | PROTEIN (FK506-BINDING PROTEIN) | CSC[S@](C)=O | 124.23 | 0.6854 | 17.07 | 2 | 6 | 0 | 2 | 0.538394 |
1d7i | 1.9 | 1,999 | DSS | A | 301 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | P62942 | PROTEIN (FK506-BINDING PROTEIN) | CSC[S@](C)=O | 124.23 | 0.6854 | 17.07 | 2 | 6 | 0 | 2 | 0.538394 |
1d7j | 1.85 | 1,999 | BUQ | B | 321 | kd | = | 500 | uM | -3.30103 | MOAD | Kd=500.0uM | P62942 | PROTEIN (FK506-BINDING PROTEIN) | CC(=O)CCO | 88.106 | -0.0422 | 37.3 | 2 | 6 | 1 | 2 | 0.513828 |
1d7j | 1.85 | 1,999 | BUQ | A | 311 | kd | = | 500 | uM | -3.30103 | MOAD | Kd=500.0uM | P62942 | PROTEIN (FK506-BINDING PROTEIN) | CC(=O)CCO | 88.106 | -0.0422 | 37.3 | 2 | 6 | 1 | 2 | 0.513828 |
1d7x | 2.0 | 2,000 | SPC | A | 401 | ic50 | = | 19 | nM | -7.721246 | BindingDB | IC50=19nM | P08254,P08254 | STROMELYSIN-1 PRECURSOR,STROMELYSIN-1 PRECURSOR | CON[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1 | 345.377 | -0.5168 | 117.2 | 6 | 23 | 3 | 7 | 0.469128 |
1d7x | 2.0 | 2,000 | SPC | B | 901 | ic50 | = | 19 | nM | -7.721246 | BindingDB | IC50=19nM | P08254 | STROMELYSIN-1 PRECURSOR | CON[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1 | 345.377 | -0.5168 | 117.2 | 6 | 23 | 3 | 7 | 0.469128 |
1d8a | 2.2 | 1,999 | TCL | A | 502 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1d8a | 2.2 | 1,999 | TCL | B | 504 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P0AEK4,P0AEK4 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE,ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
1d8f | 2.4 | 2,000 | SPI | B | 901 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P08254 | STROMELYSIN-1 PRECURSOR | COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1 | 449.485 | 1.2123 | 125.48 | 6 | 31 | 2 | 7 | 0.501549 |
1d8m | 2.44 | 2,000 | BBH | B | 901 | ic50 | = | 3.1 | nM | -8.508638 | BindingDB | IC50=3.1nM | P08254 | STROMELYSIN-1 PRECURSOR | COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 | 419.459 | 0.9499 | 116.25 | 6 | 29 | 2 | 6 | 0.532004 |
1d9i | 2.3 | 2,000 | 00P | A | 380 | ki | = | 0.78 | nM | -9.107905 | MOAD | Ki=0.78nM | P00734 | THROMBIN | [NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1 | 476.579 | -0.6868 | 139.81 | 7 | 33 | 2 | 8 | 0.509457 |
1daj | 2.3 | 1,997 | MOT | A | 208 | ki | = | 6.5 | nM | -8.187087 | MOAD | Ki=6.5nM | P16184 | DIHYDROFOLATE REDUCTASE | CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 440.416 | -1.598 | 203.56 | 9 | 32 | 3 | 11 | 0.345472 |
1dar | 2.4 | 1,996 | GDP | A | 692 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q5SHN5 | ELONGATION FACTOR G | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
1db1 | 1.8 | 2,000 | VDX | A | 428 | kd | = | 0.55 | nM | -9.259637 | MOAD | Kd=0.55nM | P11473 | VITAMIN D NUCLEAR RECEPTOR | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
1db4 | 2.2 | 1,999 | 8IN | A | 200 | ic50 | = | 57 | nM | -7.244125 | BindingDB | IC50=57.0nM | P14555 | PHOSPHOLIPASE A2 | Cc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1 | 414.398 | 1.70842 | 120.44 | 9 | 29 | 1 | 6 | 0.4221 |
1db5 | 2.8 | 1,999 | 6IN | A | 200 | ic50 | = | 69,000 | nM | -4.161151 | BindingDB | IC50=69000nM | P14555 | PROTEIN (PHOSPHOLIPASE A2) | Cc1c(CC(N)=O)c2cc(OCCCC(=O)[O-])ccc2n1Cc1ccccc1 | 379.436 | 1.93472 | 97.38 | 9 | 28 | 1 | 5 | 0.574588 |
1dbt | 2.4 | 2,000 | U5P | A | 250 | ki | = | 0.46 | mM | -3.337242 | MOAD | Ki=0.46mM | P25971,P25971,P25971 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1dbt | 2.4 | 2,000 | U5P | B | 251 | ki | = | 0.46 | mM | -3.337242 | MOAD | Ki=0.46mM | P25971,P25971 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1dbt | 2.4 | 2,000 | U5P | C | 252 | ki | = | 0.46 | mM | -3.337242 | MOAD | Ki=0.46mM | P25971 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1dcy | 2.7 | 1,999 | I3N | A | 1201 | ic50 | = | 13,600 | nM | -4.866461 | BindingDB | IC50=13600nM | P14555 | PHOSPHOLIPASE A2 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2Cc1ccccc1 | 308.357 | 2.29902 | 54.29 | 5 | 23 | 0 | 4 | 0.726529 |
1ddr | 2.45 | 1,995 | MTX | B | 200 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1ddr | 2.45 | 1,995 | MTX | A | 200 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dds | 2.2 | 1,995 | MTX | B | 201 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dds | 2.2 | 1,995 | MTX | A | 201 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1det | 1.8 | 1,996 | 2GP | A | 105 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P00651 | RIBONUCLEASE T1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)([O-])[O-])c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
1df1 | 2.35 | 1,999 | ITU | A | 899 | ki | = | 5.2 | nM | -8.283997 | BindingDB | Ki=5.2nM | P29477 | NITRIC OXIDE SYNTHASE | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
1df1 | 2.35 | 1,999 | ITU | B | 1899 | ki | = | 5.2 | nM | -8.283997 | BindingDB | Ki=5.2nM | P29477 | NITRIC OXIDE SYNTHASE | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
1df7 | 1.7 | 2,000 | MTX | A | 501 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P9WNX1 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1df8 | 1.51 | 2,000 | BTN | B | 202 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | P22629,P22629 | PROTEIN (STREPTAVIDIN),PROTEIN (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 |
1df8 | 1.51 | 2,000 | BTN | A | 201 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | P22629,P22629 | PROTEIN (STREPTAVIDIN),PROTEIN (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 |
1dg5 | 2.0 | 2,000 | TOP | A | 201 | ki | = | 88 | uM | -4.055517 | MOAD | Ki=88.0uM | P9WNX1 | DIHYDROFOLATE REDUCTASE | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
1dg7 | 1.8 | 2,000 | WRB | A | 200 | ki | = | 187 | nM | -6.728158 | MOAD | Ki=187.0nM | P9WNX1 | DIHYDROFOLATE REDUCTASE | CC1(C)[NH+]=C(N)[NH+]=C(N)N1OCCCOc1ccc(Br)cc1 | 372.267 | -2.0081 | 101.68 | 6 | 22 | 4 | 5 | 0.432678 |
1dgm | 1.8 | 2,000 | ADN | A | 375 | ki | = | 8,900 | nM | -5.05061 | BindingDB | Ki=8900nM | Q9TVW2 | ADENOSINE KINASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
1dhf | 2.3 | 1,990 | FOL | A | 187 | kd | = | 0.111 | uM | -6.954677 | MOAD | Kd=0.111uM | P00374 | DIHYDROFOLATE REDUCTASE | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 439.388 | -2.7142 | 218.94 | 9 | 32 | 4 | 11 | 0.268256 |
1dhf | 2.3 | 1,990 | FOL | B | 187 | kd | = | 0.111 | uM | -6.954677 | MOAD | Kd=0.111uM | P00374 | DIHYDROFOLATE REDUCTASE | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 439.388 | -2.7142 | 218.94 | 9 | 32 | 4 | 11 | 0.268256 |
1dhi | 1.9 | 1,994 | MTX | B | 361 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dhi | 1.9 | 1,994 | MTX | A | 161 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dhj | 1.8 | 1,994 | MTX | A | 161 | kd | = | 281 | nM | -6.551294 | MOAD | Kd=281.0nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dhj | 1.8 | 1,994 | MTX | B | 361 | kd | = | 281 | nM | -6.551294 | MOAD | Kd=281.0nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1di8 | 2.2 | 2,000 | DTQ | A | 500 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P24941 | CYCLIN-DEPENDENT KINASE 2 | COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC | 297.314 | 3.0962 | 76.5 | 4 | 22 | 2 | 6 | 0.770339 |
1dia | 2.2 | 2,000 | L24 | A | 3001 | ki | = | 455 | uM | -3.341989 | MOAD | Ki=455.0uM | P11586 | METHYLENETETRAHYDROFOLATE DEHYDROGENASE/CYCLOHYDROLASE | Nc1nc(O)c2c(n1)NC[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2 | 441.444 | -1.6402 | 193.42 | 9 | 32 | 4 | 10 | 0.350442 |
1dib | 2.7 | 2,000 | L34 | A | 3001 | ic50 | = | 96 | nM | -7.017729 | BindingDB | IC50=96nM | P11586 | METHYLENETETRAHYDROFOLATE DEHYDROGENASE/CYCLOHYDROLASE | Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21 | 469.414 | -2.6165 | 216.97 | 7 | 34 | 4 | 11 | 0.328959 |
1dif | 1.7 | 1,996 | A85 | B | 101 | ki | = | 22 | pM | -10.657577 | MOAD | Ki=22.0pM | P03367,P03367 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 830.978 | 4.28 | 189.12 | 19 | 60 | 6 | 8 | 0.075596 |
1dig | 2.2 | 2,000 | L37 | A | 3001 | ki | = | 431 | uM | -3.365523 | MOAD | Ki=431.0uM | P11586 | METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE | Nc1nc(O)c(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)n1 | 431.365 | -2.631 | 248.54 | 8 | 31 | 6 | 11 | 0.251978 |
1dih | 2.2 | 1,995 | NDP | A | 301 | kd | = | 2.12 | uM | -5.673664 | MOAD | Kd=2.12uM | P04036 | DIHYDRODIPICOLINATE REDUCTASE | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 741.393 | -5.0974 | 375.47 | 13 | 48 | 5 | 23 | 0.119838 |
1djx | 2.3 | 1,997 | I3P | A | 1 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | P10688 | PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C, ISOZYME DELTA1 | 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 |
1djx | 2.3 | 1,997 | I3P | B | 1 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | P10688 | PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C, ISOZYME DELTA1 | 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 |
1dl7 | 2.35 | 2,000 | NCH | L | 999 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P01820,P01724 | PROTEIN (ANTIBODY M3C65 (HEAVY CHAIN)),PROTEIN (ANTIBODY M3C65 (LIGHT CHAIN)) | C[N+](C)(C)CCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1 | 304.239 | 1.1648 | 101.73 | 7 | 20 | 0 | 6 | 0.324097 |
1dlr | 2.3 | 1,995 | MXA | A | 188 | ki | = | 16.4 | nM | -7.785156 | MOAD | Ki=16.4nM | P00374 | DIHYDROFOLATE REDUCTASE | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 325.372 | 2.10562 | 109.17 | 4 | 24 | 2 | 7 | 0.755642 |
1dls | 2.3 | 1,995 | MTX | A | 188 | ki | = | 10.9 | nM | -7.962574 | MOAD | Ki=10.9nM | P00374 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dmp | 2.0 | 1,997 | DMQ | B | 450 | ki | = | 0.28 | nM | -9.552842 | MOAD | Ki=0.28nM | P04585,P04585 | HIV-1 PROTEASE,HIV-1 PROTEASE | Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 536.676 | 4.2332 | 116.05 | 8 | 40 | 4 | 5 | 0.251612 |
1dmt | 2.1 | 2,000 | RDF | A | 750 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P08473 | NEUTRAL ENDOPEPTIDASE | CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 541.494 | -1.7381 | 216.33 | 11 | 37 | 6 | 10 | 0.175545 |
1dmy | 2.45 | 1,996 | AZM | A | 400 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM | P23589 | MURINE CARBONIC ANHYDRASE V | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1dmy | 2.45 | 1,996 | AZM | B | 900 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM | P23589 | MURINE CARBONIC ANHYDRASE V | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
1dog | 2.3 | 1,994 | NOJ | A | 496 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | P69327 | GLUCOAMYLASE-471 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
1dog | 2.3 | 1,994 | NOJ | A | 495 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | P69327 | GLUCOAMYLASE-471 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
1doh | 2.1 | 2,001 | NID | A | 502 | ki | = | 2.4 | nM | -8.619789 | MOAD | Ki=2.4nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1C=Cc2c1cccc2[N+](=O)[O-] | 175.143 | 1.8043 | 60.21 | 1 | 13 | 0 | 3 | 0.482603 |
1doh | 2.1 | 2,001 | NID | B | 503 | ki | = | 2.4 | nM | -8.619789 | MOAD | Ki=2.4nM | Q12634,Q12634 | TRIHYDROXYNAPHTHALENE REDUCTASE,TRIHYDROXYNAPHTHALENE REDUCTASE | O=C1C=Cc2c1cccc2[N+](=O)[O-] | 175.143 | 1.8043 | 60.21 | 1 | 13 | 0 | 3 | 0.482603 |
1dq8 | 2.1 | 2,000 | MAH | D | 203 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dq8 | 2.1 | 2,000 | MAH | A | 200 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dq8 | 2.1 | 2,000 | MAH | B | 201 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dq8 | 2.1 | 2,000 | MAH | D | 202 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dqa | 2.0 | 2,000 | MAH | A | 201 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dqa | 2.0 | 2,000 | MAH | B | 202 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dqa | 2.0 | 2,000 | MAH | C | 204 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dqa | 2.0 | 2,000 | MAH | D | 203 | ki | = | 23.5 | nM | -7.628932 | BindingDB | Ki=23.5nM,IC50=4000nM | P04035,P04035 | PROTEIN (HMG-COA REDUCTASE),PROTEIN (HMG-COA REDUCTASE) | CC(O)(CC(=O)[O-])CC(=O)[O-] | 160.125 | -2.9826 | 100.49 | 4 | 11 | 1 | 5 | 0.472489 |
1dqn | 1.75 | 2,000 | IMU | A | 300 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | Q24973 | GUANINE PHOSPHORIBOSYLTRANSFERASE | Nc1nc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 | 360.243 | -4.6128 | 217.05 | 4 | 24 | 6 | 9 | 0.288442 |
1dqn | 1.75 | 2,000 | IMU | B | 301 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | Q24973 | GUANINE PHOSPHORIBOSYLTRANSFERASE | Nc1nc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 | 360.243 | -4.6128 | 217.05 | 4 | 24 | 6 | 9 | 0.288442 |
1dqr | 2.5 | 2,000 | 6PG | A | 600 | ki | = | 43 | uM | -4.366532 | MOAD | Ki=43.0uM | Q9N1E2,Q9N1E2 | PHOSPHOGLUCOSE ISOMERASE,PHOSPHOGLUCOSE ISOMERASE | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 273.11 | -5.9748 | 193.47 | 7 | 17 | 4 | 10 | 0.324035 |
1dqr | 2.5 | 2,000 | 6PG | B | 601 | ki | = | 43 | uM | -4.366532 | MOAD | Ki=43.0uM | Q9N1E2,Q9N1E2 | PHOSPHOGLUCOSE ISOMERASE,PHOSPHOGLUCOSE ISOMERASE | O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] | 273.11 | -5.9748 | 193.47 | 7 | 17 | 4 | 10 | 0.324035 |
1dqx | 2.4 | 2,000 | BMP | C | 603 | ki | = | 9 | pM | -11.045757 | MOAD | Ki=9.0pM | P03962,P03962 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1dqx | 2.4 | 2,000 | BMP | A | 601 | ki | = | 9 | pM | -11.045757 | MOAD | Ki=9.0pM | P03962,P03962 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1dqx | 2.4 | 2,000 | BMP | D | 604 | ki | = | 9 | pM | -11.045757 | MOAD | Ki=9.0pM | P03962,P03962 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1dqx | 2.4 | 2,000 | BMP | B | 602 | ki | = | 9 | pM | -11.045757 | MOAD | Ki=9.0pM | P03962,P03962 | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE,OROTIDINE 5'-PHOSPHATE DECARBOXYLASE | O=c1cc(O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 338.165 | -4.2933 | 197.2 | 4 | 22 | 4 | 11 | 0.389514 |
1dra | 1.9 | 1,994 | MTX | A | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dra | 1.9 | 1,994 | MTX | B | 361 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1drb | 1.96 | 1,994 | MTX | B | 361 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1drb | 1.96 | 1,994 | MTX | A | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4,P0ABQ4 | DIHYDROFOLATE REDUCTASE,DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1dre | 2.6 | 1,997 | MTX | A | 161 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
1drf | 2.0 | 1,992 | FOL | A | 187 | kd | = | 0.111 | uM | -6.954677 | MOAD | Kd=0.111uM | P00374 | DIHYDROFOLATE REDUCTASE | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 439.388 | -2.7142 | 218.94 | 9 | 32 | 4 | 11 | 0.268256 |
1drh | 2.3 | 1,995 | NAP | A | 164 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P0ABQ4 | DIHYDROFOLATE REDUCTASE | NC(=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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
1drj | 2.5 | 1,995 | RIP | A | 272 | kd | = | 0.04 | uM | -7.39794 | MOAD | Kd=0.04uM | P02925 | D-RIBOSE-BINDING PROTEIN | O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
1drk | 2.0 | 1,995 | RIP | A | 272 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P02925 | D-RIBOSE-BINDING PROTEIN | O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
1drv | 2.2 | 1,997 | A3D | A | 301 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | P04036 | DIHYDRODIPICOLINATE REDUCTASE | 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 |
1dth | 2.0 | 1,997 | BAT | A | 972 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P15167 | ATROLYSIN C | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO | 477.652 | 3.0976 | 107.53 | 12 | 32 | 4 | 6 | 0.213479 |
1dth | 2.0 | 1,997 | BAT | B | 973 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P15167 | ATROLYSIN C | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO | 477.652 | 3.0976 | 107.53 | 12 | 32 | 4 | 6 | 0.213479 |
1dub | 2.5 | 1,997 | CAA | E | 300 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P14604,P14604 | 2-ENOYL-COA HYDRATASE,2-ENOYL-COA HYDRATASE | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
1dub | 2.5 | 1,997 | CAA | A | 300 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P14604,P14604 | 2-ENOYL-COA HYDRATASE,2-ENOYL-COA HYDRATASE | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
1dub | 2.5 | 1,997 | CAA | B | 300 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P14604,P14604 | 2-ENOYL-COA HYDRATASE,2-ENOYL-COA HYDRATASE | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
1dub | 2.5 | 1,997 | CAA | C | 300 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P14604,P14604 | 2-ENOYL-COA HYDRATASE,2-ENOYL-COA HYDRATASE | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
1dub | 2.5 | 1,997 | CAA | F | 300 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P14604,P14604 | 2-ENOYL-COA HYDRATASE,2-ENOYL-COA HYDRATASE | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
1dud | 2.3 | 1,996 | DUD | A | 153 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P06968 | DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 385.138 | -3.4847 | 206.1 | 6 | 24 | 2 | 12 | 0.459523 |
1duv | 1.7 | 2,000 | PSQ | G | 401 | kd | = | 1.6 | pM | -11.79588 | MOAD | Kd=1.6pM | P04391,P04391 | ORNITHINE TRANSCARBAMOYLASE,ORNITHINE TRANSCARBAMOYLASE | N[P@@](=O)(NCCC[C@H]([NH3+])C(=O)[O-])NS(=O)(=O)[O-] | 289.23 | -4.1668 | 192.12 | 8 | 17 | 4 | 6 | 0.196152 |
1duv | 1.7 | 2,000 | PSQ | H | 402 | kd | = | 1.6 | pM | -11.79588 | MOAD | Kd=1.6pM | P04391,P04391 | ORNITHINE TRANSCARBAMOYLASE,ORNITHINE TRANSCARBAMOYLASE | N[P@@](=O)(NCCC[C@H]([NH3+])C(=O)[O-])NS(=O)(=O)[O-] | 289.23 | -4.1668 | 192.12 | 8 | 17 | 4 | 6 | 0.196152 |
1duv | 1.7 | 2,000 | PSQ | I | 403 | kd | = | 1.6 | pM | -11.79588 | MOAD | Kd=1.6pM | P04391,P04391 | ORNITHINE TRANSCARBAMOYLASE,ORNITHINE TRANSCARBAMOYLASE | N[P@@](=O)(NCCC[C@H]([NH3+])C(=O)[O-])NS(=O)(=O)[O-] | 289.23 | -4.1668 | 192.12 | 8 | 17 | 4 | 6 | 0.196152 |
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