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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4zy1 | 2.5 | 2,016 | 4U5 | L | 1001 | ki | = | 0.0072 | uM | -8.142668 | MOAD | Ki=0.0072uM | A0A024V0B1,A0A024V0B1 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1 | 330.388 | 1.7959 | 96.25 | 4 | 24 | 3 | 5 | 0.588118 |
4zy2 | 2.1 | 2,016 | 4TL | A | 1008 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | B | 1004 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | C | 1011 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | D | 1009 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | E | 1009 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | F | 1009 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | G | 1010 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | H | 1006 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | I | 1012 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | J | 1011 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | K | 1008 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy2 | 2.1 | 2,016 | 4TL | L | 1008 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | A0A0L7M119,A0A0L7M119 | Probable M17 family aminopeptidase,Probable M17 family aminopeptidase | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 380.366 | 3.4797 | 78.43 | 4 | 27 | 3 | 3 | 0.431728 |
4zy4 | 2.6 | 2,015 | 4T3 | A | 601 | ki | = | 22 | nM | -7.657577 | BindingDB | Ki=22nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | [NH3+]C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)CC1 | 356.479 | 2.2461 | 97.37 | 4 | 25 | 3 | 6 | 0.666 |
4zy4 | 2.6 | 2,015 | 4T3 | B | 601 | ki | = | 22 | nM | -7.657577 | BindingDB | Ki=22nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | [NH3+]C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)CC1 | 356.479 | 2.2461 | 97.37 | 4 | 25 | 3 | 6 | 0.666 |
4zy5 | 2.35 | 2,015 | 4T5 | A | 601 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | [NH3+][C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)n[nH]3)n2)CC1 | 328.444 | 2.0333 | 106.16 | 6 | 24 | 4 | 5 | 0.649069 |
4zy5 | 2.35 | 2,015 | 4T5 | B | 601 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | [NH3+][C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)n[nH]3)n2)CC1 | 328.444 | 2.0333 | 106.16 | 6 | 24 | 4 | 5 | 0.649069 |
4zy6 | 2.15 | 2,015 | 4T6 | A | 601 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | Clc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2nc[nH]c12 | 380.843 | 3.9625 | 107.2 | 6 | 27 | 4 | 6 | 0.403006 |
4zy6 | 2.15 | 2,015 | 4T6 | B | 601 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | Clc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2nc[nH]c12 | 380.843 | 3.9625 | 107.2 | 6 | 27 | 4 | 6 | 0.403006 |
4zyc | 1.95 | 2,015 | 4SS | A | 202 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nnn[nH]1)C(=O)C2 | 534.016 | 5.21662 | 102.46 | 9 | 38 | 1 | 7 | 0.314573 |
4zyc | 1.95 | 2,015 | 4SS | A | 201 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nnn[nH]1)C(=O)C2 | 534.016 | 5.21662 | 102.46 | 9 | 38 | 1 | 7 | 0.314573 |
4zyc | 1.95 | 2,015 | 4SS | B | 201 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nnn[nH]1)C(=O)C2 | 534.016 | 5.21662 | 102.46 | 9 | 38 | 1 | 7 | 0.314573 |
4zyf | 1.8 | 2,015 | 4T4 | A | 201 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H]([N@H+]4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2 | 660.279 | 5.1664 | 66.76 | 9 | 47 | 1 | 5 | 0.343737 |
4zyi | 1.67 | 2,015 | 4TH | A | 201 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)[C@H]2c1ccc(Cl)cc1 | 556.106 | 7.236 | 54.9 | 9 | 40 | 0 | 5 | 0.217845 |
4zyt | 1.702 | 2,016 | 3Y9 | A | 1102 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 453.455 | -1.2228 | 196.92 | 11 | 33 | 4 | 8 | 0.258902 |
4zyu | 1.95 | 2,016 | 3YA | A | 1102 | ki | = | 1,067 | nM | -5.971836 | MOAD | Ki=1067.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc(=O)c2cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)sc2[nH]1 | 470.507 | -0.4894 | 181.13 | 11 | 33 | 3 | 9 | 0.313774 |
4zyv | 2.053 | 2,016 | G71 | A | 1102 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc(=O)c2cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)[nH]c2[nH]1 | 459.484 | -1.1613 | 196.92 | 11 | 32 | 4 | 9 | 0.257355 |
4zyw | 2.05 | 2,016 | G94 | A | 1102 | ki | = | 68 | nM | -7.167491 | MOAD | Ki=68.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc(=O)c2cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)[nH]c2[nH]1 | 445.457 | -1.5514 | 196.92 | 10 | 31 | 4 | 9 | 0.287366 |
4zyx | 1.65 | 2,016 | 3YB | A | 1102 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3)cc2c(=O)[nH]1 | 459.484 | -1.1613 | 196.92 | 11 | 32 | 4 | 9 | 0.257355 |
4zyy | 1.85 | 2,016 | 3YC | A | 1102 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCCc3cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cs3)cc2c(=O)[nH]1 | 459.484 | -1.1613 | 196.92 | 11 | 32 | 4 | 9 | 0.257355 |
4zyz | 1.6 | 2,016 | 3YD | A | 1102 | ki | = | 67 | nM | -7.173925 | MOAD | Ki=67.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2c(=O)[nH]1 | 405.411 | -1.9088 | 196.92 | 12 | 29 | 4 | 8 | 0.293219 |
4zz0 | 1.65 | 2,016 | 3YE | A | 1102 | ki | = | 99 | nM | -7.004365 | MOAD | Ki=99.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2c(=O)[nH]1 | 419.438 | -1.5187 | 196.92 | 13 | 30 | 4 | 8 | 0.280597 |
4zz1 | 1.351 | 2,015 | 3YF | A | 1102 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3)cc2c(=O)[nH]1 | 445.457 | -1.5514 | 196.92 | 10 | 31 | 4 | 9 | 0.287366 |
4zz2 | 1.451 | 2,015 | 3YG | A | 1102 | ki | = | 9.1 | nM | -8.040959 | MOAD | Ki=9.1nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cs3)cc2c(=O)[nH]1 | 445.457 | -1.5514 | 196.92 | 10 | 31 | 4 | 9 | 0.287366 |
4zz3 | 2.504 | 2,015 | 4DW | A | 1101 | ki | = | 1,000 | nM | -6 | MOAD | Ki=1000.0nM | P22102 | Trifunctional purine biosynthetic protein adenosine-3 | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](/C=C/C(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1 | 423.385 | -2.227 | 196.92 | 8 | 31 | 4 | 8 | 0.291887 |
4zzd | 2.351 | 2,015 | RBF | A | 201 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | A2RI36 | TRANSCRIPTIONAL REGULATOR, PADR-LIKE FAMILY | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
4zzi | 2.7346 | 2,015 | 1NS | A | 702 | ic50 | = | 4.3 | nM | -8.366532 | BindingDB | IC50=4.3nM | Q96EB6 | NAD-dependent protein deacetylase sirtuin-1 | CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 | 383.499 | 0.9459 | 118.28 | 6 | 25 | 2 | 7 | 0.766477 |
4zzn | 1.33 | 2,015 | CQ8 | A | 1355 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | P28482 | MITOGEN-ACTIVATED PROTEIN KINASE 1 | CNC(=O)c1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl | 360.845 | 3.4291 | 75.28 | 5 | 25 | 3 | 5 | 0.761278 |
4zzx | 1.65 | 2,015 | FSU | A | 1584 | kd | = | 0.125 | uM | -6.90309 | MOAD | Kd=0.125uM | Q9UGN5 | POLY [ADP-RIBOSE] POLYMERASE 2 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 248.282 | 0.7778 | 72.63 | 5 | 18 | 1 | 3 | 0.782439 |
4zzx | 1.65 | 2,015 | FSU | B | 1584 | kd | = | 0.125 | uM | -6.90309 | MOAD | Kd=0.125uM | Q9UGN5 | POLY [ADP-RIBOSE] POLYMERASE 2 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 248.282 | 0.7778 | 72.63 | 5 | 18 | 1 | 3 | 0.782439 |
4zzy | 2.2 | 2,015 | D7N | A | 1584 | kd | = | 1.389 | uM | -5.857298 | MOAD | Kd=1.389uM | Q9UGN5 | POLY [ADP-RIBOSE] POLYMERASE 2 | NC(=O)c1cc(F)cc2c1C(=O)N([C@H]1CC[N@H+](C3CCC(F)(F)CC3)CC1)C2 | 396.433 | 1.5056 | 67.84 | 3 | 28 | 2 | 2 | 0.813384 |
4zzz | 1.9 | 2,015 | FSU | A | 2019 | kd | = | 0.087 | uM | -7.060481 | MOAD | Kd=0.087uM | P09874 | POLY [ADP-RIBOSE] POLYMERASE 1 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 248.282 | 0.7778 | 72.63 | 5 | 18 | 1 | 3 | 0.782439 |
4zzz | 1.9 | 2,015 | FSU | B | 2015 | kd | = | 0.087 | uM | -7.060481 | MOAD | Kd=0.087uM | P09874 | POLY [ADP-RIBOSE] POLYMERASE 1 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 248.282 | 0.7778 | 72.63 | 5 | 18 | 1 | 3 | 0.782439 |
5a00 | 2.75 | 2,015 | D7N | A | 2012 | kd | = | 8.6 | nM | -8.065502 | BindingDB | Kd=8.6nM,IC50=40nM | P09874 | POLY [ADP-RIBOSE] POLYMERASE 1 | NC(=O)c1cc(F)cc2c1C(=O)N([C@H]1CC[N@H+](C3CCC(F)(F)CC3)CC1)C2 | 396.433 | 1.5056 | 67.84 | 3 | 28 | 2 | 2 | 0.813384 |
5a09 | 1.81 | 2,015 | JJD | A | 1244 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | P08246 | NEUTROPHIL ELASTASE | CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(C#N)cc1 | 456.4 | 3.17328 | 104.54 | 5 | 33 | 0 | 5 | 0.687453 |
5a0a | 1.78 | 2,015 | JJS | E | 1244 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P08246 | NEUTROPHIL ELASTASE | CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1 | 400.36 | 4.10598 | 86.09 | 3 | 29 | 1 | 4 | 0.84034 |
5a0b | 2.23 | 2,015 | JJX | A | 1001 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P08246 | NEUTROPHIL ELASTASE | CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(CC(=O)N2CC[NH+](C(C)C)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 | 551.593 | 3.49346 | 95.88 | 5 | 40 | 1 | 4 | 0.615629 |
5a0c | 2.1 | 2,015 | JJV | A | 1001 | ic50 | = | 0.54 | nM | -9.267606 | MOAD | ic50=0.54nM | P08246,P08246 | NEUTROPHIL ELASTASE,NEUTROPHIL ELASTASE | CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1 | 460.437 | 4.04906 | 114.06 | 3 | 32 | 1 | 5 | 0.742345 |
5a0c | 2.1 | 2,015 | JJV | B | 1001 | ic50 | = | 0.54 | nM | -9.267606 | MOAD | ic50=0.54nM | P08246,P08246 | NEUTROPHIL ELASTASE,NEUTROPHIL ELASTASE | CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1 | 460.437 | 4.04906 | 114.06 | 3 | 32 | 1 | 5 | 0.742345 |
5a14 | 2.0 | 2,015 | LQ5 | A | 1297 | kd | = | 53 | nM | -7.275724 | BindingDB | Kd=53nM,IC50=>1.0e+4nM | P24941 | CYCLIN-DEPENDENT KINASE 2 | C[NH+]1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1 | 502.521 | 2.8442 | 109.84 | 6 | 36 | 4 | 6 | 0.41286 |
5a14 | 2.0 | 2,015 | LQ5 | A | 1298 | kd | = | 53 | nM | -7.275724 | BindingDB | Kd=53nM,IC50=>1.0e+4nM | P24941 | CYCLIN-DEPENDENT KINASE 2 | C[NH+]1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1 | 502.521 | 2.8442 | 109.84 | 6 | 36 | 4 | 6 | 0.41286 |
5a1f | 2.1 | 2,015 | OGA | A | 1756 | ki | = | 6.32 | uM | -5.199283 | MOAD | Ki=6.32uM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B, LYSINE-SPECIFIC DEMETHYLASE 5B | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
5a27 | 1.37 | 2,016 | TUT | A | 1002 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | Q4Q5S8 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | COc1cccc(CC(=N)NC(=O)c2cc(Cl)ccc2OC2CC[NH2+]CC2)c1 | 402.902 | 2.40297 | 88.02 | 6 | 28 | 3 | 4 | 0.511779 |
5a28 | 1.48 | 2,016 | TUQ | A | 1002 | ki | = | 0.01 | uM | -8 | MOAD | Ki=0.01uM | Q4Q5S8 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | Cc1nn(C)c(C)c1Cc1nnc(-c2cc(Cl)ccc2OC2CC[NH2+]CC2)o1 | 402.906 | 2.43574 | 82.58 | 5 | 28 | 1 | 6 | 0.708289 |
5a2s | 2.65 | 2,016 | OTF | A | 1 | kd | = | 20 | nM | -7.69897 | BindingDB | Kd=20nM | P56524,P56524 | HISTONE DEACETYLASE 4,HISTONE DEACETYLASE 4 | O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1 | 367.355 | 3.3774 | 75.11 | 4 | 27 | 2 | 4 | 0.547621 |
5a2s | 2.65 | 2,016 | OTF | B | 1 | kd | = | 20 | nM | -7.69897 | BindingDB | Kd=20nM | P56524 | HISTONE DEACETYLASE 4 | O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1 | 367.355 | 3.3774 | 75.11 | 4 | 27 | 2 | 4 | 0.547621 |
5a3n | 2.0 | 2,015 | LQT | A | 1759 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B | CCN(CC[NH+](C)C)C(=O)C[NH2+]Cc1cc(C(N)=O)ccn1 | 309.414 | -2.7631 | 97.34 | 9 | 22 | 3 | 3 | 0.46078 |
5a3t | 1.9 | 2,015 | MMK | A | 1756 | ki | = | 0.001 | uM | -9 | MOAD | Ki=0.001uM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B | CCN(C=CN(C)C)C(=O)C[NH2+]Cc1cc(C(=O)[O-])ccn1 | 306.366 | -1.6102 | 93.18 | 8 | 22 | 1 | 5 | 0.623583 |
5a3w | 2.0 | 2,015 | PD2 | A | 1757 | ki | = | 0.39 | uM | -6.408935 | MOAD | Ki=0.39uM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
5a3x | 2.26 | 2,016 | QIV | A | 1482 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q13627,Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A,DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2cc(O)ccc2s1 | 208.242 | 1.9603 | 62.22 | 1 | 14 | 2 | 4 | 0.752612 |
5a3x | 2.26 | 2,016 | QIV | B | 1482 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q13627,Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A,DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2cc(O)ccc2s1 | 208.242 | 1.9603 | 62.22 | 1 | 14 | 2 | 4 | 0.752612 |
5a3x | 2.26 | 2,016 | QIV | C | 1482 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q13627,Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A,DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2cc(O)ccc2s1 | 208.242 | 1.9603 | 62.22 | 1 | 14 | 2 | 4 | 0.752612 |
5a3x | 2.26 | 2,016 | QIV | D | 1481 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q13627,Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A,DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2cc(O)ccc2s1 | 208.242 | 1.9603 | 62.22 | 1 | 14 | 2 | 4 | 0.752612 |
5a4c | 2.09 | 2,015 | XOJ | A | 1774 | kd | = | 5.7 | nM | -8.244125 | MOAD | Kd=5.7nM | P11362 | FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, PFEIFFER SYNDROME), ISOFORM CRA_B | CC[NH+](CC)CCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | 510.663 | 3.3557 | 114.73 | 11 | 37 | 4 | 7 | 0.292545 |
5a4c | 2.09 | 2,015 | XOJ | B | 1772 | kd | = | 5.7 | nM | -8.244125 | MOAD | Kd=5.7nM | P11362 | FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, PFEIFFER SYNDROME), ISOFORM CRA_B | CC[NH+](CC)CCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | 510.663 | 3.3557 | 114.73 | 11 | 37 | 4 | 7 | 0.292545 |
5a4k | 2.093 | 2,016 | FAD | A | 1274 | kd | = | 155 | nM | -6.809668 | MOAD | Kd=155.0nM | P15559,P15559 | NAD(P)H DEHYDROGENASE [QUINONE] 1,NAD(P)H DEHYDROGENASE [QUINONE] 1 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5a4k | 2.093 | 2,016 | FAD | B | 1274 | kd | = | 155 | nM | -6.809668 | MOAD | Kd=155.0nM | P15559,P15559 | NAD(P)H DEHYDROGENASE [QUINONE] 1,NAD(P)H DEHYDROGENASE [QUINONE] 1 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5a4k | 2.093 | 2,016 | FAD | C | 1274 | kd | = | 155 | nM | -6.809668 | MOAD | Kd=155.0nM | P15559,P15559,P15559 | NAD(P)H DEHYDROGENASE [QUINONE] 1,NAD(P)H DEHYDROGENASE [QUINONE] 1,NAD(P)H DEHYDROGENASE [QUINONE] 1 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5a4k | 2.093 | 2,016 | FAD | D | 1274 | kd | = | 155 | nM | -6.809668 | MOAD | Kd=155.0nM | P15559,P15559 | NAD(P)H DEHYDROGENASE [QUINONE] 1,NAD(P)H DEHYDROGENASE [QUINONE] 1 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
5a4q | 2.37 | 2,016 | Y3L | A | 1482 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(Cl)cc2s1 | 226.688 | 2.9081 | 41.99 | 1 | 14 | 1 | 3 | 0.812568 |
5a4q | 2.37 | 2,016 | Y3L | B | 1482 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(Cl)cc2s1 | 226.688 | 2.9081 | 41.99 | 1 | 14 | 1 | 3 | 0.812568 |
5a4q | 2.37 | 2,016 | Y3L | C | 1481 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(Cl)cc2s1 | 226.688 | 2.9081 | 41.99 | 1 | 14 | 1 | 3 | 0.812568 |
5a4q | 2.37 | 2,016 | Y3L | D | 1481 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(Cl)cc2s1 | 226.688 | 2.9081 | 41.99 | 1 | 14 | 1 | 3 | 0.812568 |
5a4t | 2.15 | 2,016 | AJG | A | 1482 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(C#N)cc2s1 | 217.253 | 2.12638 | 65.78 | 1 | 15 | 1 | 4 | 0.795237 |
5a4t | 2.15 | 2,016 | AJG | B | 1482 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(C#N)cc2s1 | 217.253 | 2.12638 | 65.78 | 1 | 15 | 1 | 4 | 0.795237 |
5a4t | 2.15 | 2,016 | AJG | C | 1481 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(C#N)cc2s1 | 217.253 | 2.12638 | 65.78 | 1 | 15 | 1 | 4 | 0.795237 |
5a4t | 2.15 | 2,016 | AJG | D | 1481 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | Q13627 | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A | CC(=O)Nc1nc2ccc(C#N)cc2s1 | 217.253 | 2.12638 | 65.78 | 1 | 15 | 1 | 4 | 0.795237 |
5a4u | 2.0 | 2,016 | I3A | A | 1213 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | B | 1213 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | C | 1213 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | C | 1214 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | D | 1213 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | E | 1213 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | F | 1213 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a4u | 2.0 | 2,016 | I3A | F | 1214 | kd | = | 11.111111 | M | 1.045757 | MOAD | Ka=0.09M^-1 | P46422,P46422 | GLUTATHIONE S-TRANSFERASE F2,GLUTATHIONE S-TRANSFERASE F2 | O=Cc1c[nH]c2ccccc12 | 145.161 | 1.9804 | 32.86 | 1 | 11 | 1 | 1 | 0.611272 |
5a5d | 1.74 | 2,016 | 5LC | A | 500 | kd | < | 10 | nM | -8 | MOAD | Kd<10.0nM | Q0P8Q4 | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 374.393 | 1.8391 | 139.12 | 8 | 27 | 6 | 6 | 0.307808 |
5a5o | 2.04 | 2,015 | J5I | A | 2112 | ic50 | <= | 1,000,000 | nM | -3 | BindingDB | IC50=<1000000nM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | Cc1cc2ccccc2[nH]c1=O | 159.188 | 1.83652 | 32.86 | 0 | 12 | 1 | 1 | 0.624642 |
5a5p | 2.03 | 2,015 | JTF | A | 2111 | ic50 | = | 0.1 | mM | -4 | MOAD | ic50=0.1mM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | Cc1cc2cccc(NCC[NH+](C)C)c2[nH]c1=O | 246.334 | 0.39292 | 49.33 | 4 | 18 | 3 | 2 | 0.730883 |
5a5q | 1.97 | 2,015 | 6XC | A | 2111 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | Cc1cc2ccnc(NC3CC[NH2+]CC3)c2[nH]c1=O | 259.333 | 0.36922 | 74.39 | 2 | 19 | 3 | 3 | 0.729195 |
5a5r | 2.01 | 2,015 | NP8 | A | 2111 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | COc1cncc(-c2cnc(NC3CC[NH2+]CC3)c3[nH]c(=O)c(C)cc23)c1 | 366.445 | 1.43982 | 96.51 | 4 | 27 | 3 | 5 | 0.64925 |
5a5s | 1.36 | 2,015 | NP8 | A | 1170 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O60885 | BROMODOMAIN-CONTAINING PROTEIN 4 | COc1cncc(-c2cnc(NC3CC[NH2+]CC3)c3[nH]c(=O)c(C)cc23)c1 | 366.445 | 1.43982 | 96.51 | 4 | 27 | 3 | 5 | 0.64925 |
5a5v | 2.04 | 2,016 | PXJ | A | 500 | kd | = | 33 | nM | -7.481486 | MOAD | Kd=33.0nM | Q0P8Q4 | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN | O=C(NCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 388.42 | 2.2292 | 139.12 | 9 | 28 | 6 | 6 | 0.287601 |
5a69 | 2.2 | 2,015 | OGN | A | 1627 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | A0A0H2US73 | N-ACETYL-BETA-D-GLUCOSAMINIDASE | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
5a6b | 1.77 | 2,015 | OAN | A | 1627 | ki | = | 7.9 | nM | -8.102373 | MOAD | Ki=7.9nM | A0A0H2US73,A0A0H2US73 | N-ACETYL-BETA-D-GLUCOSAMINIDASE,N-ACETYL-BETA-D-GLUCOSAMINIDASE | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
5a6b | 1.77 | 2,015 | OAN | B | 1627 | ki | = | 7.9 | nM | -8.102373 | MOAD | Ki=7.9nM | A0A0H2US73,A0A0H2US73 | N-ACETYL-BETA-D-GLUCOSAMINIDASE,N-ACETYL-BETA-D-GLUCOSAMINIDASE | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
5a6b | 1.77 | 2,015 | OAN | C | 1627 | ki | = | 7.9 | nM | -8.102373 | MOAD | Ki=7.9nM | A0A0H2US73,A0A0H2US73 | N-ACETYL-BETA-D-GLUCOSAMINIDASE,N-ACETYL-BETA-D-GLUCOSAMINIDASE | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
5a6b | 1.77 | 2,015 | OAN | D | 1627 | ki | = | 7.9 | nM | -8.102373 | MOAD | Ki=7.9nM | A0A0H2US73,A0A0H2US73 | N-ACETYL-BETA-D-GLUCOSAMINIDASE,N-ACETYL-BETA-D-GLUCOSAMINIDASE | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
5a6h | 1.57 | 2,016 | OE2 | A | 1266 | ki | = | 88 | nM | -7.055517 | MOAD | Ki=88.0nM | P00918 | CARBONIC ANHYDRASE 2 | NS(=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO | 380.22 | -0.0679 | 142.08 | 6 | 21 | 4 | 6 | 0.310551 |
5a6h | 1.57 | 2,016 | OE2 | A | 1264 | ki | = | 88 | nM | -7.055517 | MOAD | Ki=88.0nM | P00918 | CARBONIC ANHYDRASE 2 | NS(=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO | 380.22 | -0.0679 | 142.08 | 6 | 21 | 4 | 6 | 0.310551 |
5a6h | 1.57 | 2,016 | OE2 | A | 1265 | ki | = | 88 | nM | -7.055517 | MOAD | Ki=88.0nM | P00918 | CARBONIC ANHYDRASE 2 | NS(=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO | 380.22 | -0.0679 | 142.08 | 6 | 21 | 4 | 6 | 0.310551 |
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