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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2p8s | 2.2 | 2,007 | 417 | A | 1001 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P27487 | DIPEPTIDYL PEPTIDASE IV SOLUBLE FORM | [NH3+][C@H]1C[C@@H]([N@@H+]2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F | 421.389 | 1.0595 | 62.79 | 2 | 29 | 2 | 3 | 0.562926 |
2p8s | 2.2 | 2,007 | 417 | B | 1002 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P27487 | DIPEPTIDYL PEPTIDASE IV SOLUBLE FORM | [NH3+][C@H]1C[C@@H]([N@@H+]2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F | 421.389 | 1.0595 | 62.79 | 2 | 29 | 2 | 3 | 0.562926 |
2p93 | 1.9 | 2,007 | ME1 | A | 1 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P00742,P00742 | Factor Xa,Factor Xa | O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 | 401.875 | 2.7122 | 80.2 | 6 | 27 | 2 | 5 | 0.62306 |
2p94 | 1.8 | 2,007 | ME4 | A | 1 | ki | = | 0.67 | nM | -9.173925 | MOAD | Ki=0.67nM | P00742,P00742 | Factor Xa,Factor Xa | O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1 | 488.975 | 4.4432 | 95.99 | 5 | 35 | 3 | 4 | 0.387156 |
2p95 | 2.2 | 2,007 | ME5 | A | 1 | ki | = | 0.43 | nM | -9.366532 | MOAD | Ki=0.43nM | P00742,P00742 | Factor Xa,Factor Xa | O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 | 441.94 | 3.6333 | 80.2 | 5 | 30 | 2 | 5 | 0.634017 |
2p98 | 1.7 | 2,007 | YE7 | A | 266 | ic50 | = | 0.64 | uM | -6.19382 | MOAD | ic50=0.64uM | P0AE18 | Methionine aminopeptidase | NNC(=O)c1cn2ccc3ccccc3c2n1 | 226.239 | 1.091 | 72.42 | 1 | 17 | 2 | 4 | 0.370415 |
2p99 | 1.8 | 2,007 | YE6 | A | 265 | ic50 | = | 1.16 | uM | -5.935542 | MOAD | ic50=1.16uM | P0AE18 | Methionine aminopeptidase | NNC(=O)c1ccc(-c2ccccc2Cl)o1 | 236.658 | 2.2035 | 68.26 | 2 | 16 | 2 | 3 | 0.477221 |
2p9a | 1.6 | 2,007 | YE6 | A | 267 | ic50 | = | 6.56 | uM | -5.183096 | MOAD | ic50=6.56uM | P0AE18 | Methionine aminopeptidase | NNC(=O)c1ccc(-c2ccccc2Cl)o1 | 236.658 | 2.2035 | 68.26 | 2 | 16 | 2 | 3 | 0.477221 |
2pax | 2.4 | 1,998 | 4AN | A | 1 | ic50 | = | 0.18 | uM | -6.744727 | MOAD | ic50=0.18uM | P26446 | POLY(ADP-RIBOSE) POLYMERASE | Nc1ccc2c3c(cccc13)C(=O)NC2=O | 212.208 | 1.3056 | 72.19 | 0 | 16 | 2 | 3 | 0.510436 |
2pbw | 2.5 | 2,007 | DOQ | A | 401 | ki | = | 5.56 | nM | -8.254925 | MOAD | Ki=5.56nM | P22756 | Glutamate receptor, ionotropic kainate 1 | C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 309.318 | -4.0572 | 137 | 7 | 22 | 1 | 6 | 0.475026 |
2pbw | 2.5 | 2,007 | DOQ | B | 402 | ki | = | 5.56 | nM | -8.254925 | MOAD | Ki=5.56nM | P22756 | Glutamate receptor, ionotropic kainate 1 | C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 309.318 | -4.0572 | 137 | 7 | 22 | 1 | 6 | 0.475026 |
2pcp | 2.2 | 1,999 | 1PC | B | 227 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | null | null | c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1 | 244.402 | 2.9148 | 4.44 | 2 | 18 | 1 | 0 | 0.815695 |
2pcp | 2.2 | 1,999 | 1PC | C | 212 | kd | = | 2 | nM | -8.69897 | MOAD | Kd=2.0nM | null | null | c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1 | 244.402 | 2.9148 | 4.44 | 2 | 18 | 1 | 0 | 0.815695 |
2pd5 | 1.6 | 2,008 | ZST | A | 600 | kd | = | 37 | nM | -7.431798 | MOAD | Kd=37.0nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2pd9 | 1.55 | 2,008 | FID | A | 600 | kd | = | 8.3 | nM | -8.080922 | MOAD | Kd=8.3nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2pdb | 1.6 | 2,008 | ZST | A | 600 | kd | = | 97 | nM | -7.013228 | MOAD | Kd=97.0nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2pdc | 1.65 | 2,008 | 393 | A | 600 | kd | = | 256.4 | nM | -6.591082 | MOAD | Kd=256.4nM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
2pdf | 1.56 | 2,008 | ZST | A | 600 | kd | = | 217 | nM | -6.66354 | MOAD | Kd=217.0nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2pdg | 1.42 | 2,008 | 47D | A | 600 | kd | = | 35.5 | nM | -7.449772 | MOAD | Kd=35.5nM | P15121 | Aldose reductase | O=C([O-])Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O | 350.763 | 0.0713 | 97.02 | 4 | 23 | 0 | 8 | 0.663056 |
2pdh | 1.45 | 2,008 | 47D | A | 600 | kd | = | 227 | nM | -6.643974 | MOAD | Kd=227.0nM | P15121 | Aldose reductase | O=C([O-])Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O | 350.763 | 0.0713 | 97.02 | 4 | 23 | 0 | 8 | 0.663056 |
2pdi | 1.55 | 2,008 | ZST | A | 600 | kd | = | 53.2 | nM | -7.274088 | MOAD | Kd=53.2nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2pdj | 1.57 | 2,008 | 393 | A | 600 | kd | = | 86.2 | nM | -7.064493 | MOAD | Kd=86.2nM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
2pdk | 1.55 | 2,008 | SBI | A | 600 | kd | = | 270 | nM | -6.568636 | MOAD | Kd=270.0nM | P15121 | Aldose reductase | O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1 | 236.202 | 0.6429 | 67.43 | 0 | 17 | 2 | 3 | 0.649534 |
2pdl | 1.47 | 2,008 | TOL | A | 600 | kd | = | 588 | nM | -6.230623 | MOAD | Kd=588.0nM | P15121 | Aldose reductase | COc1ccc2c(C(=S)N(C)CC(=O)[O-])cccc2c1C(F)(F)F | 356.345 | 2.2244 | 52.6 | 4 | 24 | 0 | 4 | 0.786655 |
2pdm | 1.75 | 2,008 | ZST | A | 600 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2pdn | 1.7 | 2,008 | 47D | A | 600 | kd | = | 3.8 | uM | -5.420216 | MOAD | Kd=3.8uM | P15121 | Aldose reductase | O=C([O-])Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O | 350.763 | 0.0713 | 97.02 | 4 | 23 | 0 | 8 | 0.663056 |
2pdp | 1.65 | 2,008 | 393 | A | 600 | kd | = | 2.8 | uM | -5.552842 | MOAD | Kd=2.8uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
2pdq | 1.73 | 2,008 | 47D | A | 600 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P15121 | Aldose reductase | O=C([O-])Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O | 350.763 | 0.0713 | 97.02 | 4 | 23 | 0 | 8 | 0.663056 |
2pdu | 1.55 | 2,008 | 393 | A | 600 | kd | = | 2.5 | uM | -5.60206 | MOAD | Kd=2.5uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
2pdw | 1.55 | 2,008 | FID | A | 600 | kd | = | 37 | nM | -7.431798 | MOAD | Kd=37.0nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2pdx | 1.65 | 2,008 | ZST | A | 600 | kd | = | 2.38 | uM | -5.623423 | MOAD | Kd=2.38uM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2pdy | 1.65 | 2,008 | FID | A | 600 | kd | = | 158 | nM | -6.801343 | MOAD | Kd=158.0nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2pe1 | 2.14 | 2,007 | 517 | A | 501 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 | 282.303 | 2.3881 | 100.01 | 2 | 21 | 4 | 2 | 0.635667 |
2pel | 2.25 | 1,996 | GLC-GAL | E | 1-2 | ki | = | 1.37 | mM | -2.863279 | MOAD | Ki=1.37mM | P02872 | PEANUT LECTIN | 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 |
2pel | 2.25 | 1,996 | BGC-GAL | G | 1-2 | ki | = | 1.37 | mM | -2.863279 | MOAD | Ki=1.37mM | P02872 | PEANUT LECTIN | 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 |
2pel | 2.25 | 1,996 | GLC-GAL | H | 1-2 | ki | = | 1.37 | mM | -2.863279 | MOAD | Ki=1.37mM | P02872 | PEANUT LECTIN | 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 |
2pel | 2.25 | 1,996 | GLC-GAL | F | 1-2 | ki | = | 1.37 | mM | -2.863279 | MOAD | Ki=1.37mM | P02872 | PEANUT LECTIN | 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 |
2pev | 0.9 | 2,007 | FID | A | 321 | kd | = | 6.5 | nM | -8.187087 | MOAD | Kd=6.5nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2pev | 0.9 | 2,007 | LDT | A | 320 | kd | = | 61 | nM | -7.21467 | MOAD | Kd=61.0nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
2pf8 | 0.85 | 2,007 | LDT | A | 320 | kd | = | 61 | nM | -7.21467 | MOAD | Kd=61.0nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
2pf8 | 0.85 | 2,007 | FID | A | 321 | kd | = | 6.5 | nM | -8.187087 | MOAD | Kd=6.5nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2pfh | 0.85 | 2,007 | FID | A | 321 | kd | = | 6.5 | nM | -8.187087 | MOAD | Kd=6.5nM | P15121 | Aldose reductase | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 279.227 | -0.5032 | 110.52 | 1 | 20 | 3 | 4 | 0.601496 |
2pfh | 0.85 | 2,007 | LDT | A | 320 | kd | = | 61 | nM | -7.21467 | MOAD | Kd=61.0nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
2pfy | 1.95 | 2,007 | PCA | A | 302 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q7VXB1 | Putative exported protein | O=C1CC[C@@H](C(=O)[O-])N1 | 128.107 | -1.9851 | 69.23 | 1 | 9 | 1 | 3 | 0.444373 |
2pfy | 1.95 | 2,007 | PCA | B | 302 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q7VXB1 | Putative exported protein | O=C1CC[C@@H](C(=O)[O-])N1 | 128.107 | -1.9851 | 69.23 | 1 | 9 | 1 | 3 | 0.444373 |
2pfy | 1.95 | 2,007 | PCA | C | 302 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q7VXB1 | Putative exported protein | O=C1CC[C@@H](C(=O)[O-])N1 | 128.107 | -1.9851 | 69.23 | 1 | 9 | 1 | 3 | 0.444373 |
2pfy | 1.95 | 2,007 | PCA | D | 302 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | Q7VXB1 | Putative exported protein | O=C1CC[C@@H](C(=O)[O-])N1 | 128.107 | -1.9851 | 69.23 | 1 | 9 | 1 | 3 | 0.444373 |
2pg2 | 1.849 | 2,007 | K01 | A | 604 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P52732,P52732 | Kinesin-like protein KIF11,Kinesin-like protein KIF11 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | 362.52 | 4.4227 | 49.41 | 5 | 24 | 1 | 4 | 0.855649 |
2pg2 | 1.849 | 2,007 | K01 | B | 604 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P52732,P52732 | Kinesin-like protein KIF11,Kinesin-like protein KIF11 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | 362.52 | 4.4227 | 49.41 | 5 | 24 | 1 | 4 | 0.855649 |
2pgj | 1.71 | 2,007 | N1C | A | 301 | ic50 | = | 0.26 | mM | -3.585027 | MOAD | ic50=0.26mM | P28907 | ADP-ribosyl cyclase 1 | O=c1c2ncn3c2ncn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O | 540.271 | -4.1684 | 260.04 | 0 | 35 | 4 | 18 | 0.231021 |
2pgz | 1.76 | 2,007 | COC | D | 401 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C | 304.366 | 0.4506 | 57.04 | 3 | 22 | 1 | 4 | 0.823989 |
2pgz | 1.76 | 2,007 | COC | A | 401 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | Q8WSF8,Q8WSF8 | Soluble acetylcholine receptor,Soluble acetylcholine receptor | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C | 304.366 | 0.4506 | 57.04 | 3 | 22 | 1 | 4 | 0.823989 |
2ph6 | 2.0 | 2,007 | 712 | A | 401 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P56817 | Beta-secretase 1 | C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 542.653 | 2.999 | 120.42 | 10 | 38 | 2 | 5 | 0.381817 |
2ph8 | 1.7 | 2,008 | 35A | A | 388 | ic50 | = | 1,800 | nM | -5.744727 | MOAD | ic50=1800.0nM | P56817 | Beta-secretase 1 | C[C@@H]1CCc2cccc(c2)C[C@@](C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1 | 460.62 | 2.2788 | 104.21 | 2 | 32 | 1 | 5 | 0.692607 |
2phb | 2.3 | 2,008 | 230 | A | 9001 | ic50 | = | 0.32 | nM | -9.49485 | MOAD | ic50=0.32nM | P00742,P00742 | Coagulation factor X, heavy chain,Coagulation factor X, light chain | CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 | 484.915 | 3.8899 | 92.67 | 5 | 34 | 2 | 5 | 0.574355 |
2pho | 1.95 | 2,007 | TSZ | A | 501 | kd | > | 0.1 | mM | -4 | MOAD | Kd>0.1mM | P05089 | Arginase-1 | NNC(N)=S | 91.139 | -1.3067 | 64.07 | 0 | 5 | 3 | 2 | 0.196717 |
2pin | 2.3 | 2,008 | 4HY | A | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta-1 | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
2pin | 2.3 | 2,008 | 4HY | B | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta-1 | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
2pio | 2.03 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2pip | 1.8 | 2,007 | DHT | L | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2piq | 2.4 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2pir | 2.1 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2pit | 1.76 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2pit | 1.76 | 2,007 | 4HY | A | 933 | ic50 | = | 34,800 | nM | -4.458421 | BindingDB | IC50=34800nM | P10275 | Androgen receptor | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
2piu | 2.12 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2piu | 2.12 | 2,007 | 4HY | A | 932 | ic50 | = | 34,800 | nM | -4.458421 | BindingDB | IC50=34800nM | P10275 | Androgen receptor | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
2piu | 2.12 | 2,007 | 4HY | A | 933 | ic50 | = | 34,800 | nM | -4.458421 | BindingDB | IC50=34800nM | P10275 | Androgen receptor | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
2piv | 1.95 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2piw | 2.58 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2pix | 2.4 | 2,007 | FLF | A | 2386 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM,EC50=67000nM | P10275 | Androgen receptor | O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1 | 280.225 | 2.8125 | 52.16 | 3 | 20 | 1 | 3 | 0.940176 |
2pix | 2.4 | 2,007 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | 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 |
2piy | 1.43 | 2,008 | 528 | B | 501 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 495.558 | 0.4347 | 154.07 | 13 | 33 | 2 | 6 | 0.384334 |
2piy | 1.43 | 2,008 | 528 | C | 601 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 495.558 | 0.4347 | 154.07 | 13 | 33 | 2 | 6 | 0.384334 |
2piy | 1.43 | 2,008 | 528 | A | 401 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 495.558 | 0.4347 | 154.07 | 13 | 33 | 2 | 6 | 0.384334 |
2piz | 1.6 | 2,008 | 606 | A | 401 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | NC(=[NH2+])Nc1cccc([C@H](C[P@@](=O)([O-])CCCc2ccccc2)C(=O)[O-])c1 | 388.384 | -0.723 | 143.9 | 9 | 27 | 3 | 4 | 0.293676 |
2piz | 1.6 | 2,008 | 606 | B | 501 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | NC(=[NH2+])Nc1cccc([C@H](C[P@@](=O)([O-])CCCc2ccccc2)C(=O)[O-])c1 | 388.384 | -0.723 | 143.9 | 9 | 27 | 3 | 4 | 0.293676 |
2piz | 1.6 | 2,008 | 606 | C | 601 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P09955 | Carboxypeptidase B | NC(=[NH2+])Nc1cccc([C@H](C[P@@](=O)([O-])CCCc2ccccc2)C(=O)[O-])c1 | 388.384 | -0.723 | 143.9 | 9 | 27 | 3 | 4 | 0.293676 |
2pj0 | 1.65 | 2,008 | 922 | C | 601 | ic50 | = | 8.1 | nM | -8.091515 | MOAD | ic50=8.1nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 477.434 | -0.5582 | 191.46 | 10 | 33 | 4 | 7 | 0.197248 |
2pj0 | 1.65 | 2,008 | 922 | B | 501 | ic50 | = | 8.1 | nM | -8.091515 | MOAD | ic50=8.1nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 477.434 | -0.5582 | 191.46 | 10 | 33 | 4 | 7 | 0.197248 |
2pj0 | 1.65 | 2,008 | 922 | A | 401 | ic50 | = | 8.1 | nM | -8.091515 | MOAD | ic50=8.1nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 477.434 | -0.5582 | 191.46 | 10 | 33 | 4 | 7 | 0.197248 |
2pj1 | 1.64 | 2,008 | 578 | A | 401 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 449.42 | 0.698 | 155.46 | 10 | 31 | 2 | 7 | 0.505774 |
2pj1 | 1.64 | 2,008 | 578 | B | 501 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 449.42 | 0.698 | 155.46 | 10 | 31 | 2 | 7 | 0.505774 |
2pj1 | 1.64 | 2,008 | 578 | C | 601 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 449.42 | 0.698 | 155.46 | 10 | 31 | 2 | 7 | 0.505774 |
2pj2 | 1.95 | 2,008 | 864 | C | 601 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 447.448 | 0.8089 | 146.23 | 10 | 31 | 2 | 6 | 0.515451 |
2pj2 | 1.95 | 2,008 | 864 | A | 401 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 447.448 | 0.8089 | 146.23 | 10 | 31 | 2 | 6 | 0.515451 |
2pj2 | 1.95 | 2,008 | 864 | B | 501 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 447.448 | 0.8089 | 146.23 | 10 | 31 | 2 | 6 | 0.515451 |
2pj3 | 1.64 | 2,008 | 86A | A | 401 | ic50 | = | 6.6 | nM | -8.180456 | MOAD | ic50=6.6nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 475.462 | -0.7356 | 182.23 | 11 | 33 | 4 | 6 | 0.186165 |
2pj3 | 1.64 | 2,008 | 86A | B | 501 | ic50 | = | 6.6 | nM | -8.180456 | MOAD | ic50=6.6nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 475.462 | -0.7356 | 182.23 | 11 | 33 | 4 | 6 | 0.186165 |
2pj3 | 1.64 | 2,008 | 86A | C | 601 | ic50 | = | 6.6 | nM | -8.180456 | MOAD | ic50=6.6nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 475.462 | -0.7356 | 182.23 | 11 | 33 | 4 | 6 | 0.186165 |
2pj4 | 2.0 | 2,008 | 414 | A | 401 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | NC(=[NH2+])Nc1cccc([C@H](O[P@@](=O)([O-])[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)C(=O)[O-])c1 | 517.499 | 0.3661 | 191.46 | 10 | 36 | 4 | 7 | 0.195728 |
2pj4 | 2.0 | 2,008 | 414 | B | 501 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P09955 | Carboxypeptidase B | NC(=[NH2+])Nc1cccc([C@H](O[P@@](=O)([O-])[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)C(=O)[O-])c1 | 517.499 | 0.3661 | 191.46 | 10 | 36 | 4 | 7 | 0.195728 |
2pj5 | 1.65 | 2,008 | 11B | A | 401 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CCCCC[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 505.488 | 0.3661 | 191.46 | 13 | 35 | 4 | 7 | 0.128793 |
2pj5 | 1.65 | 2,008 | 11B | B | 501 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CCCCC[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 505.488 | 0.3661 | 191.46 | 13 | 35 | 4 | 7 | 0.128793 |
2pj5 | 1.65 | 2,008 | 11B | C | 601 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P09955 | Carboxypeptidase B | CCCCC[C@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])O[C@H](C(=O)[O-])c1cccc(NC(N)=[NH2+])c1 | 505.488 | 0.3661 | 191.46 | 13 | 35 | 4 | 7 | 0.128793 |
2pj6 | 1.6 | 2,008 | 059 | A | 401 | ic50 | = | 49 | nM | -7.309804 | MOAD | ic50=49.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 481.531 | 0.0446 | 154.07 | 12 | 32 | 2 | 6 | 0.408252 |
2pj7 | 1.77 | 2,008 | 235 | C | 601 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 453.477 | -0.139 | 154.07 | 10 | 30 | 2 | 6 | 0.477424 |
2pj7 | 1.77 | 2,008 | 235 | B | 501 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 453.477 | -0.139 | 154.07 | 10 | 30 | 2 | 6 | 0.477424 |
2pj7 | 1.77 | 2,008 | 235 | A | 401 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 453.477 | -0.139 | 154.07 | 10 | 30 | 2 | 6 | 0.477424 |
2pj8 | 1.7 | 2,008 | 17A | B | 501 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P09955,P09955 | Carboxypeptidase B,Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 529.575 | 1.528 | 154.07 | 11 | 36 | 2 | 6 | 0.359186 |
2pj8 | 1.7 | 2,008 | 17A | C | 601 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P09955 | Carboxypeptidase B | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[P@](=O)([O-])C[C@H](C(=O)[O-])c1cccc(C[NH3+])c1 | 529.575 | 1.528 | 154.07 | 11 | 36 | 2 | 6 | 0.359186 |
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