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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1c87 | 2.1 | 2,000 | OPA | A | 301 | ki | = | 63 | uM | -4.200659 | MOAD | Ki=63.0uM | P18031 | PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B) | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2 | 269.234 | -2.1273 | 118.59 | 2 | 18 | 1 | 7 | 0.612621 |
1c88 | 1.8 | 2,000 | OTA | A | 301 | ki | = | 5.1 | uM | -5.29243 | MOAD | Ki=5.1uM | P18031 | PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B) | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
1c8k | 1.76 | 2,000 | CPB | A | 940 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE) | C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 402.854 | 1.8875 | 95.34 | 2 | 28 | 4 | 5 | 0.524786 |
1c8l | 2.3 | 2,000 | BIN | A | 930 | ic50 | = | 6.9 | nM | -8.161151 | MOAD | ic50=6.9nM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE) | CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)[O-])c1C(=O)[O-] | 404.826 | 0.91502 | 110.44 | 6 | 28 | 0 | 6 | 0.522496 |
1c8l | 2.3 | 2,000 | CFF | A | 940 | ic50 | = | 0.45 | mM | -3.346787 | MOAD | ic50=0.45mM | P00489 | PROTEIN (GLYCOGEN PHOSPHORYLASE) | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 194.194 | -1.0293 | 61.82 | 0 | 14 | 0 | 6 | 0.538463 |
1c8v | 2.2 | 2,000 | HE1 | A | 270 | ic50 | = | 472 | nM | -6.326058 | MOAD | ic50=472.0nM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE; ALPHA CHAIN,TRYPTOPHAN SYNTHASE; BETA CHAIN | O=P([O-])([O-])C=CCCSc1ccccc1O | 258.235 | 1.3018 | 83.42 | 5 | 16 | 1 | 5 | 0.488669 |
1c9d | 2.3 | 1,999 | HF1 | A | 270 | ic50 | = | 499 | nM | -6.301899 | MOAD | ic50=499.0nM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE (ALPHA CHAIN),TRYPTOPHAN SYNTHASE (BETA CHAIN) | O=P([O-])([O-])C=CCCSc1cc(F)ccc1O | 276.225 | 1.4409 | 83.42 | 5 | 17 | 1 | 5 | 0.499554 |
1c9h | 2.0 | 2,000 | RAP | A | 108 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.200000nM | P68106 | FKBP12.6 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 914.187 | 6.1806 | 195.43 | 6 | 65 | 3 | 13 | 0.155511 |
1cah | 1.88 | 1,993 | BCT | A | 500 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | CARBONIC ANHYDRASE II | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
1cam | 1.7 | 1,993 | BCT | A | 500 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | CARBONIC ANHYDRASE II | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
1can | 1.9 | 1,994 | NO3 | A | 511 | ki | = | 35,000,000 | nM | -1.455932 | BindingDB | Ki=35000000nM | P00918 | CARBONIC ANHYDRASE II | O=[N+]([O-])[O-] | 62.004 | -0.2391 | 66.2 | 0 | 4 | 0 | 3 | 0.287046 |
1caq | 1.8 | 1,999 | DPS | A | 502 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P08254 | PROTEIN (STROMELYSIN-1) | O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 502.616 | 3.1914 | 105.33 | 8 | 36 | 2 | 5 | 0.385046 |
1cb7 | 2.0 | 2,000 | TAR | D | 900 | ki | > | 10 | mM | -2 | MOAD | Ki>10.0mM | P80078,P80077 | PROTEIN (GLUTAMATE MUTASE),PROTEIN (GLUTAMATE MUTASE) | O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
1cb7 | 2.0 | 2,000 | TAR | B | 900 | ki | > | 10 | mM | -2 | MOAD | Ki>10.0mM | P80078,P80077 | PROTEIN (GLUTAMATE MUTASE),PROTEIN (GLUTAMATE MUTASE) | O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
1cbr | 2.9 | 1,995 | REA | A | 200 | kd | >= | 200 | nM | -6.69897 | BindingDB | Kd=>200nM | P62965,P62965 | CELLULAR RETINOIC ACID BINDING PROTEIN TYPE I,CELLULAR RETINOIC ACID BINDING PROTEIN TYPE I | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1cbr | 2.9 | 1,995 | REA | B | 200 | kd | >= | 200 | nM | -6.69897 | BindingDB | Kd=>200nM | P62965,P62965 | CELLULAR RETINOIC ACID BINDING PROTEIN TYPE I,CELLULAR RETINOIC ACID BINDING PROTEIN TYPE I | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1cbx | 2.0 | 1,994 | BZS | A | 500 | ki | = | 0.45 | uM | -6.346787 | MOAD | Ki=0.45uM | P00730 | CARBOXYPEPTIDASE A | O=C([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] | 206.197 | -1.2648 | 80.26 | 5 | 15 | 0 | 4 | 0.601566 |
1cc4 | 2.0 | 1,999 | PHB | A | 396 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P00438 | PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1cc6 | 2.2 | 1,999 | PHB | A | 396 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P00438 | PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | O=C([O-])c1ccc(O)cc1 | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
1ccw | 1.6 | 2,000 | TAR | B | 900 | ki | > | 10 | mM | -2 | MOAD | Ki>10.0mM | P80078,P80077 | PROTEIN (GLUTAMATE MUTASE),PROTEIN (GLUTAMATE MUTASE) | O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
1ccw | 1.6 | 2,000 | TAR | D | 900 | ki | > | 10 | mM | -2 | MOAD | Ki>10.0mM | P80078,P80077 | PROTEIN (GLUTAMATE MUTASE),PROTEIN (GLUTAMATE MUTASE) | O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
1ce5 | 1.9 | 1,999 | BEN | A | 703 | ki | = | 18.4 | uM | -4.735182 | MOAD | Ki=18.4uM | P00760 | PROTEIN (TRYPSIN) | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1cea | 2.06 | 1,996 | ACA | A | 90 | kd | ~ | 11 | uM | -4.958607 | MOAD | Kd~11.0uM | P00747,P00747 | PLASMINOGEN,PLASMINOGEN | [NH3+]CCCCCC(=O)[O-] | 131.175 | -1.4614 | 67.77 | 5 | 9 | 1 | 2 | 0.463144 |
1cea | 2.06 | 1,996 | ACA | B | 90 | kd | ~ | 11 | uM | -4.958607 | MOAD | Kd~11.0uM | P00747 | PLASMINOGEN | [NH3+]CCCCCC(=O)[O-] | 131.175 | -1.4614 | 67.77 | 5 | 9 | 1 | 2 | 0.463144 |
1ceb | 2.07 | 1,996 | AMH | B | 90 | kd | ~ | 1 | uM | -6 | MOAD | Kd~1.0uM | P00747,P00747 | PLASMINOGEN,PLASMINOGEN | [NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
1ceb | 2.07 | 1,996 | AMH | A | 90 | kd | ~ | 1 | uM | -6 | MOAD | Kd~1.0uM | P00747,P00747 | PLASMINOGEN,PLASMINOGEN | [NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
1cet | 2.05 | 1,999 | CLQ | A | 1001 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | Q27743 | PROTEIN (L-LACTATE DEHYDROGENASE) | CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 | 320.888 | 3.3935 | 29.36 | 8 | 22 | 2 | 2 | 0.780429 |
1cfv | 2.1 | 1,997 | E3G | H | 200 | kd | ~ | 0 | M | -8 | MOAD | Ka~100000000.0M^-1 | P18524,P01631 | MONOCLONAL ANTIBODY FV4155,MONOCLONAL ANTIBODY FV4155 | C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O | 445.488 | 0.0481 | 136.35 | 3 | 32 | 3 | 8 | 0.593705 |
1cgl | 2.4 | 1,995 | 0ED | A | 1 | ki | = | 135 | nM | -6.869666 | MOAD | Ki=135.0nM | P03956,P03956 | FIBROBLAST COLLAGENASE,FIBROBLAST COLLAGENASE | CC(C)C[C@H]([NH2+][C@H](CCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 | 626.775 | -1.8417 | 166.94 | 18 | 45 | 5 | 7 | 0.12966 |
1cgl | 2.4 | 1,995 | 0ED | B | 1 | ki | = | 135 | nM | -6.869666 | MOAD | Ki=135.0nM | P03956,P03956 | FIBROBLAST COLLAGENASE,FIBROBLAST COLLAGENASE | CC(C)C[C@H]([NH2+][C@H](CCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 | 626.775 | -1.8417 | 166.94 | 18 | 45 | 5 | 7 | 0.12966 |
1chm | 1.9 | 1,994 | CMS | A | 404 | ki | = | 0.22 | mM | -3.657577 | MOAD | Ki=0.22mM | P38488,P38488 | CREATINE AMIDINOHYDROLASE,CREATINE AMIDINOHYDROLASE | CN(CC(=O)[O-])C(N)=O | 131.111 | -2.2532 | 86.46 | 2 | 9 | 1 | 3 | 0.458776 |
1chm | 1.9 | 1,994 | CMS | B | 404 | ki | = | 0.22 | mM | -3.657577 | MOAD | Ki=0.22mM | P38488,P38488 | CREATINE AMIDINOHYDROLASE,CREATINE AMIDINOHYDROLASE | CN(CC(=O)[O-])C(N)=O | 131.111 | -2.2532 | 86.46 | 2 | 9 | 1 | 3 | 0.458776 |
1cil | 1.6 | 1,994 | ETS | A | 263 | ki | = | 0.372 | nM | -9.429457 | MOAD | Ki=0.372nM | P00918 | CARBONIC ANHYDRASE II | CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 325.457 | -0.4142 | 110.91 | 3 | 19 | 2 | 5 | 0.786337 |
1cim | 2.1 | 1,994 | PTS | A | 264 | ki | = | 1.52 | nM | -8.818156 | MOAD | Ki=1.52nM | P00918 | CARBONIC ANHYDRASE II | C[C@H]1C[C@H]([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O | 297.403 | -0.7556 | 121.94 | 1 | 17 | 2 | 5 | 0.707345 |
1cin | 2.1 | 1,994 | MTS | A | 264 | ki | = | 1.88 | nM | -8.725842 | MOAD | Ki=1.88nM | P00918 | CARBONIC ANHYDRASE II | C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 311.43 | -0.8043 | 110.91 | 2 | 18 | 2 | 5 | 0.744192 |
1ciz | 1.64 | 1,999 | DPS | A | 307 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P08254 | PROTEIN (STROMELYSIN-1) | O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 502.616 | 3.1914 | 105.33 | 8 | 36 | 2 | 5 | 0.385046 |
1cjb | 2.0 | 1,999 | IRP | A | 300 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P20035 | PROTEIN (HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE) | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c12 | 345.228 | -4.195 | 191.03 | 4 | 23 | 5 | 8 | 0.344326 |
1cjb | 2.0 | 1,999 | IRP | B | 300 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P20035 | PROTEIN (HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE) | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c12 | 345.228 | -4.195 | 191.03 | 4 | 23 | 5 | 8 | 0.344326 |
1cjb | 2.0 | 1,999 | IRP | C | 300 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P20035 | PROTEIN (HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE) | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c12 | 345.228 | -4.195 | 191.03 | 4 | 23 | 5 | 8 | 0.344326 |
1cjb | 2.0 | 1,999 | IRP | D | 300 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P20035 | PROTEIN (HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE) | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c12 | 345.228 | -4.195 | 191.03 | 4 | 23 | 5 | 8 | 0.344326 |
1cm0 | 2.3 | 1,999 | COA | A | 701 | ic50 | = | 41,910 | nM | -4.377682 | BindingDB | IC50=41910nM | Q92831 | P300/CBP ASSOCIATING FACTOR | 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 |
1cm0 | 2.3 | 1,999 | COA | B | 700 | ic50 | = | 41,910 | nM | -4.377682 | BindingDB | IC50=41910nM | Q92831 | P300/CBP ASSOCIATING FACTOR | 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 |
1cmp | 1.9 | 1,994 | DMI | A | 295 | kd | = | 0.027 | mM | -4.568636 | MOAD | Kd=0.027mM | P00431 | CYTOCHROME C PEROXIDASE | Cc1nccn1C | 96.133 | 0.72852 | 17.82 | 0 | 7 | 0 | 2 | 0.465223 |
1cnw | 2.0 | 1,995 | EG1 | A | 555 | kd | = | 19 | nM | -7.721246 | MOAD | Kd=19.0nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C[NH3+])cc1 | 389.454 | -2.5449 | 164.46 | 12 | 26 | 4 | 6 | 0.287502 |
1cnx | 1.9 | 1,995 | EG2 | A | 555 | kd | = | 43 | nM | -7.366532 | MOAD | Kd=43.0nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCCOCCOCC[NH3+])cc1 | 332.402 | -1.6611 | 135.36 | 10 | 22 | 3 | 5 | 0.440634 |
1cny | 2.3 | 1,995 | EG3 | A | 555 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | P00918 | CARBONIC ANHYDRASE II | NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)[C@@H]([NH3+])Cc2ccccc2)cc1 | 479.579 | -0.9336 | 164.46 | 14 | 33 | 4 | 6 | 0.255583 |
1cps | 2.25 | 1,993 | CPM | A | 588 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | P00730 | CARBOXYPEPTIDASE A | [H]N=S(C)(C[C@@H](Cc1ccccc1)C(=O)[O-])=N[H] | 239.32 | 0.90374 | 87.83 | 5 | 16 | 2 | 4 | 0.799345 |
1cqe | 3.1 | 1,999 | FLP | A | 1650 | ki | = | 1,000 | nM | -6 | BindingDB | IC50=150nM,Ki=1000nM | P05979 | PROTEIN (PROSTAGLANDIN H2 SYNTHASE-1) | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
1cqe | 3.1 | 1,999 | FLP | B | 2650 | ki | = | 1,000 | nM | -6 | BindingDB | IC50=150nM,Ki=1000nM | P05979 | PROTEIN (PROSTAGLANDIN H2 SYNTHASE-1) | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
1cqp | 2.6 | 2,000 | 803 | A | 311 | kd | = | 12,900 | nM | -4.88941 | BindingDB | Kd=12900nM,IC50=2400nM | P20701,P20701 | ANTIGEN CD11A (P180),ANTIGEN CD11A (P180) | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 404.547 | 4.1955 | 72.83 | 6 | 29 | 1 | 5 | 0.671999 |
1cqp | 2.6 | 2,000 | 803 | B | 311 | kd | = | 12,900 | nM | -4.88941 | BindingDB | Kd=12900nM,IC50=2400nM | P20701,P20701 | ANTIGEN CD11A (P180),ANTIGEN CD11A (P180) | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 404.547 | 4.1955 | 72.83 | 6 | 29 | 1 | 5 | 0.671999 |
1cs4 | 2.5 | 2,001 | 101 | B | 1082 | ic50 | = | 2.7 | uM | -5.568636 | MOAD | ic50=2.7uM | P30803,P26769 | TYPE V ADENYLATE CYCLASE,TYPE II ADENYLATE CYCLASE | Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1 | 329.209 | -2.0978 | 171.5 | 4 | 22 | 2 | 11 | 0.5917 |
1csh | 1.65 | 1,994 | AMX | A | 700 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | P23007 | CITRATE 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)NCCCC(N)=O | 788.494 | -4.8576 | 400.97 | 20 | 51 | 6 | 22 | 0.054086 |
1csi | 1.7 | 1,994 | CMX | A | 700 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P23007 | CITRATE 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)NCCCC(=O)[O-] | 788.47 | -5.593 | 398.01 | 20 | 51 | 5 | 23 | 0.061645 |
1csr | 1.7 | 1,995 | FAM | A | 700 | ki | = | 42 | nM | -7.376751 | MOAD | Ki=42.0nM | P23007 | CITRATE 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)NCC[C@@H](F)C(N)=O | 806.484 | -4.9096 | 400.97 | 20 | 52 | 6 | 22 | 0.068274 |
1css | 1.7 | 1,995 | FCX | A | 700 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | P23007 | CITRATE 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)NCC[C@H](F)C(=O)[O-] | 806.46 | -5.645 | 398.01 | 20 | 52 | 5 | 23 | 0.077841 |
1ct8 | 2.2 | 1,999 | TAA | B | 550 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P01837,P01837,P01868,P01868 | 7C8 FAB FRAGMENT; SHORT CHAIN,7C8 FAB FRAGMENT; SHORT CHAIN,7C8 FAB FRAGMENT; LONG CHAIN,7C8 FAB FRAGMENT; LONG CHAIN | O=C(N[C@H](CO)[C@H](O[P@](=O)([O-])Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 587.251 | 3.1877 | 170.93 | 11 | 37 | 3 | 8 | 0.155794 |
1ct8 | 2.2 | 1,999 | TAA | D | 551 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P01837,P01837,P01868,P01868 | 7C8 FAB FRAGMENT; SHORT CHAIN,7C8 FAB FRAGMENT; SHORT CHAIN,7C8 FAB FRAGMENT; LONG CHAIN,7C8 FAB FRAGMENT; LONG CHAIN | O=C(N[C@H](CO)[C@H](O[P@](=O)([O-])Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 587.251 | 3.1877 | 170.93 | 11 | 37 | 3 | 8 | 0.155794 |
1ctr | 2.45 | 1,994 | TFP | A | 153 | kd | = | 1,000 | nM | -6 | BindingDB | Kd=1000nM | P0DP23 | CALMODULIN | C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 408.513 | 3.5285 | 10.92 | 4 | 28 | 1 | 3 | 0.830734 |
1ctt | 2.2 | 1,995 | DHZ | A | 295 | ki | = | 30 | uM | -4.522879 | MOAD | Ki=30.0uM | P0ABF6 | CYTIDINE DEAMINASE | O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 230.22 | -2.0357 | 102.26 | 2 | 16 | 4 | 5 | 0.437713 |
1ctu | 2.3 | 1,995 | ZEB | A | 295 | ki | = | 1.2 | pM | -11.920819 | MOAD | Ki=1.2pM | P0ABF6 | CYTIDINE DEAMINASE | O=C1N[C@H](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 246.219 | -2.7173 | 122.49 | 2 | 17 | 5 | 6 | 0.360698 |
1cva | 2.25 | 1,993 | AZI | A | 357 | ki | = | 1,500,000 | nM | -2.823909 | BindingDB | Ki=1500000nM | P00918 | CARBONIC ANHYDRASE II | N=[N+]=N | 44.037 | 0.11554 | 61.8 | 0 | 3 | 2 | 2 | 0.2863 |
1cw2 | 2.0 | 1,999 | HSP | A | 270 | ic50 | = | 715 | nM | -6.145694 | MOAD | ic50=715.0nM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE (ALPHA CHAIN),TRYPTOPHAN SYNTHASE (BETA CHAIN) | O=[S@](CCCCP(=O)([O-])[O-])c1ccccc1O | 276.25 | 0.1937 | 100.49 | 6 | 17 | 1 | 5 | 0.590296 |
1cx9 | 2.3 | 1,999 | NHP | A | 270 | ic50 | = | 178 | nM | -6.74958 | MOAD | ic50=178.0nM | P00929,P0A2K1 | TRYPTOPHAN SYNTHASE (ALPHA CHAIN),TRYPTOPHAN SYNTHASE (BETA CHAIN) | Nc1ccccc1SCCCCP(=O)([O-])[O-] | 259.267 | 1.0548 | 89.21 | 6 | 16 | 1 | 5 | 0.356828 |
1czc | 2.5 | 2,000 | GUA | A | 414 | kd | = | 1.5 | mM | -2.823909 | MOAD | Kd=1.5mM | P00509 | PROTEIN (ASPARTATE AMINOTRANSFERASE) | O=C([O-])CCCC(=O)[O-] | 130.099 | -2.3435 | 80.26 | 4 | 9 | 0 | 4 | 0.426626 |
1cze | 2.4 | 2,000 | SIN | A | 414 | kd | = | 2.4 | mM | -2.619789 | MOAD | Kd=2.4mM | P00509 | ASPARTATE AMINOTRANSFERASE | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
1czh | 1.86 | 1,999 | FMN | A | 170 | kd | = | 0 | M | -9.544068 | MOAD | Ka=3500000000.0M^-1 | P10340 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1czk | 1.9 | 2,000 | FMN | A | 170 | kd | = | 1.5 | nM | -8.823909 | MOAD | Kd=1.5nM | P10340 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1czl | 1.8 | 1,999 | FMN | A | 170 | kd | = | 0 | M | -9.146128 | MOAD | Ka=1400000000.0M^-1 | P10340 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1czo | 1.85 | 1,999 | FMN | A | 170 | kd | = | 0.000029 | M | -4.544068 | MOAD | Ka=35000.0M^-1 | P10340 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1czr | 1.9 | 1,999 | FMN | A | 170 | kd | = | 1 | nM | -9 | MOAD | Kd=1.0nM | P10340 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1d04 | 1.85 | 1,999 | FMN | A | 170 | kd | = | 0.000026 | M | -4.579784 | MOAD | Ka=38000.0M^-1 | P10340 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
1d09 | 2.1 | 2,000 | PAL | A | 1311 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P0A786 | ASPARTATE CARBAMOYLTRANSFERASE CATALYTIC CHAIN | O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-] | 251.087 | -5.7252 | 172.55 | 6 | 16 | 1 | 8 | 0.454105 |
1d09 | 2.1 | 2,000 | PAL | C | 1312 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P0A786 | ASPARTATE CARBAMOYLTRANSFERASE CATALYTIC CHAIN | O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-] | 251.087 | -5.7252 | 172.55 | 6 | 16 | 1 | 8 | 0.454105 |
1d0c | 1.65 | 2,001 | INE | B | 761 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0c | 1.65 | 2,001 | INE | B | 765 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473,P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN,BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0c | 1.65 | 2,001 | INE | A | 766 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473,P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN,BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0c | 1.65 | 2,001 | INE | A | 760 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0o | 1.95 | 2,001 | INE | B | 761 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0o | 1.95 | 2,001 | INE | A | 760 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0o | 1.95 | 2,001 | INE | A | 766 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473,P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME,BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d0o | 1.95 | 2,001 | INE | B | 765 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | P29473,P29473 | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME,BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME | O=[N+]([O-])c1cccc2c(Br)n[nH]c12 | 242.032 | 2.2336 | 71.82 | 1 | 13 | 1 | 3 | 0.615094 |
1d1w | 2.0 | 2,000 | ATQ | B | 801 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | P29473 | NITRIC OXIDE SYNTHASE | NC1=[NH+]CCS1 | 103.17 | -1.8715 | 39.99 | 0 | 6 | 2 | 2 | 0.376847 |
1d1w | 2.0 | 2,000 | ATQ | A | 805 | ki | = | 0.35 | uM | -6.455932 | MOAD | Ki=0.35uM | P29473 | NITRIC OXIDE SYNTHASE | NC1=[NH+]CCS1 | 103.17 | -1.8715 | 39.99 | 0 | 6 | 2 | 2 | 0.376847 |
1d2e | 1.94 | 1,999 | GDP | C | 1303 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P49410 | ELONGATION FACTOR TU (EF-TU) | 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 |
1d2e | 1.94 | 1,999 | GDP | B | 1302 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P49410 | ELONGATION FACTOR TU (EF-TU) | 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 |
1d2e | 1.94 | 1,999 | GDP | A | 1301 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P49410 | ELONGATION FACTOR TU (EF-TU) | 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 |
1d2e | 1.94 | 1,999 | GDP | D | 1304 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | P49410 | ELONGATION FACTOR TU (EF-TU) | 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 |
1d2s | 1.55 | 2,000 | DHT | A | 301 | kd | = | 0.182 | nM | -9.739929 | BindingDB | IC50=3.8nM,Kd=0.182000nM | P04278 | SEX HORMONE-BINDING GLOBULIN | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1d3d | 2.04 | 2,000 | BZT | B | 400 | kd | = | 0 | M | -9.093422 | MOAD | Ka=1240000000.0M^-1 | P00734,P00734 | ALPHA-THROMBIN,ALPHA-THROMBIN | Oc1ccc2c(Cc3ccc(C[NH+]4CCCC4)c(Br)c3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1 | 593.631 | 4.8634 | 38.34 | 9 | 38 | 3 | 3 | 0.259503 |
1d3g | 1.6 | 2,000 | BRE | A | 397 | ic50 | = | 7 | nM | -8.154902 | BindingDB | IC50=7nM | Q02127 | DIHYDROOROTATE DEHYDROGENASE | Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)[O-] | 356.376 | 4.37982 | 53.02 | 3 | 27 | 0 | 3 | 0.547328 |
1d3h | 1.8 | 2,000 | A26 | A | 397 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q02127 | DIHYDROOROTATE DEHYDROGENASE | C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 | 270.21 | 2.99948 | 73.12 | 2 | 19 | 2 | 3 | 0.492603 |
1d3p | 2.1 | 2,000 | BT3 | B | 400 | kd | = | 0 | M | -7.385606 | MOAD | Ka=24300000.0M^-1 | P00734,P00734 | ALPHA-THROMBIN,ALPHA-THROMBIN | Oc1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)nc3)sc2c1 | 545.749 | 3.3747 | 60.46 | 11 | 39 | 3 | 5 | 0.270589 |
1d3t | 3.0 | 2,000 | BT1 | B | 400 | ki | = | 374 | nM | -6.427128 | BindingDB | Ki=374nM | P00734,P00734 | ALPHA-THROMBIN,ALPHA-THROMBIN | O=C(c1ccc(OCC[NH+]2CCCC2)nc1)c1c(-c2ccc(OCC[NH+]3CCCC3)cc2)sc2ccccc12 | 543.733 | 3.3093 | 57.3 | 11 | 39 | 2 | 5 | 0.285238 |
1d4h | 1.81 | 2,002 | BEH | B | 501 | ki | = | 0.1 | nM | -10 | MOAD | Ki=0.1nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C(NCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 610.707 | 2.9699 | 137.35 | 14 | 45 | 5 | 7 | 0.148101 |
1d4i | 1.81 | 2,002 | BEG | A | 501 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc1ccccc1 | 636.745 | 3.4572 | 137.35 | 13 | 47 | 5 | 7 | 0.151666 |
1d4j | 1.81 | 2,002 | MSC | B | 501 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | O=C(NCc1c(F)cccc1Cl)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 663.142 | 3.7624 | 137.35 | 14 | 47 | 5 | 7 | 0.138709 |
1d4k | 1.85 | 2,000 | PI8 | A | 201 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P03369,P03369 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([NH2+]C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(cc2)OCCCCCNC1=O | 699.913 | 2.7553 | 153.6 | 11 | 51 | 6 | 6 | 0.181144 |
1d4l | 1.75 | 2,000 | PI9 | A | 201 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | P03369,P03369 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1 | 616.825 | 3.4876 | 151.06 | 9 | 43 | 4 | 7 | 0.315035 |
1d4p | 2.07 | 1,999 | BPP | B | 400 | kd | = | 0.000001 | M | -6.30103 | MOAD | Ka=2000000.0M^-1 | P00734,P00734 | ALPHA-THROMBIN,ALPHA-THROMBIN | NC(=[NH2+])c1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1 | 361.469 | 1.7272 | 87.71 | 4 | 27 | 3 | 1 | 0.488065 |
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