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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5g11 | 2.48 | 2,016 | 7H1 | B | 1378 | ic50 | = | 62 | nM | -7.207608 | MOAD | ic50=62.0nM | Q9HXM1,Q9HXM1 | HDAH,HDAH | O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 | 480.205 | 3.9423 | 78.43 | 8 | 31 | 3 | 3 | 0.299884 |
5g17 | 1.51 | 2,017 | 6DK | A | 373 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | Q70I53 | HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE | O=C(CCCCCCC(O)(O)C(F)(F)F)Nc1ccccc1 | 319.323 | 3.2089 | 69.56 | 8 | 22 | 3 | 3 | 0.508903 |
5g17 | 1.51 | 2,017 | 6DK | B | 373 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | Q70I53 | HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE | O=C(CCCCCCC(O)(O)C(F)(F)F)Nc1ccccc1 | 319.323 | 3.2089 | 69.56 | 8 | 22 | 3 | 3 | 0.508903 |
5g1a | 1.42 | 2,017 | 7H1 | A | 373 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | Q70I53 | HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE | O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 | 480.205 | 3.9423 | 78.43 | 8 | 31 | 3 | 3 | 0.299884 |
5g1a | 1.42 | 2,017 | 7H1 | B | 373 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | Q70I53 | HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE | O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 | 480.205 | 3.9423 | 78.43 | 8 | 31 | 3 | 3 | 0.299884 |
5g1c | 1.81 | 2,016 | 9RB | A | 373 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q70I53 | HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE | Cc1nn(C)c(C)c1/N=N/c1ccc(/C=C/C(=O)NO)cc1 | 299.334 | 2.97094 | 91.87 | 4 | 22 | 2 | 6 | 0.39326 |
5g1c | 1.81 | 2,016 | 9RB | B | 373 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q70I53 | HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE | Cc1nn(C)c(C)c1/N=N/c1ccc(/C=C/C(=O)NO)cc1 | 299.334 | 2.97094 | 91.87 | 4 | 22 | 2 | 6 | 0.39326 |
5g1n | 2.1 | 2,016 | PAL | A | 3226 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | P27708,P27708 | CAD PROTEIN,CAD PROTEIN | 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 |
5g1n | 2.1 | 2,016 | PAL | B | 3226 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | P27708,P27708 | CAD PROTEIN,CAD PROTEIN | 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 |
5g1n | 2.1 | 2,016 | PAL | C | 3226 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | P27708,P27708 | CAD PROTEIN,CAD PROTEIN | 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 |
5g1n | 2.1 | 2,016 | PAL | D | 3226 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | P27708,P27708 | CAD PROTEIN,CAD PROTEIN | 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 |
5g1n | 2.1 | 2,016 | PAL | E | 3226 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | P27708,P27708 | CAD PROTEIN,CAD PROTEIN | 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 |
5g1n | 2.1 | 2,016 | PAL | F | 3226 | kd | = | 0.017 | uM | -7.769551 | MOAD | Kd=0.017uM | P27708,P27708 | CAD PROTEIN,CAD PROTEIN | 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 |
5g1z | 1.5 | 2,017 | U53 | A | 1001 | ki | = | 4.74 | uM | -5.324222 | MOAD | Ki=4.74uM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N | 316.382 | 3.42588 | 72.21 | 6 | 22 | 0 | 6 | 0.461723 |
5g1z | 1.5 | 2,017 | U53 | B | 1001 | ki | = | 4.74 | uM | -5.324222 | MOAD | Ki=4.74uM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N | 316.382 | 3.42588 | 72.21 | 6 | 22 | 0 | 6 | 0.461723 |
5g1z | 1.5 | 2,017 | U53 | C | 1001 | ki | = | 4.74 | uM | -5.324222 | MOAD | Ki=4.74uM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N | 316.382 | 3.42588 | 72.21 | 6 | 22 | 0 | 6 | 0.461723 |
5g22 | 2.32 | 2,017 | YN4 | A | 1001 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | CCOC(=O)c1cnc2ccc(OCc3ccc(N4CC[NH2+]CC4)nc3)cc2c1SCCC#N | 478.598 | 2.77468 | 104.95 | 9 | 34 | 1 | 8 | 0.284392 |
5g22 | 2.32 | 2,017 | YN4 | B | 1001 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | CCOC(=O)c1cnc2ccc(OCc3ccc(N4CC[NH2+]CC4)nc3)cc2c1SCCC#N | 478.598 | 2.77468 | 104.95 | 9 | 34 | 1 | 8 | 0.284392 |
5g22 | 2.32 | 2,017 | YN4 | C | 1001 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | A5K1A2 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | CCOC(=O)c1cnc2ccc(OCc3ccc(N4CC[NH2+]CC4)nc3)cc2c1SCCC#N | 478.598 | 2.77468 | 104.95 | 9 | 34 | 1 | 8 | 0.284392 |
5g2b | 1.83 | 2,017 | LQY | A | 1003 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | Q8WQX9,Q8WQX9 | CLASS 1 PHOSPHODIESTERASE PDEB1,CLASS 1 PHOSPHODIESTERASE PDEB1 | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1 | 528.653 | 4.4288 | 114.09 | 7 | 39 | 2 | 5 | 0.408753 |
5g2b | 1.83 | 2,017 | LQY | B | 1003 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | Q8WQX9 | CLASS 1 PHOSPHODIESTERASE PDEB1 | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1 | 528.653 | 4.4288 | 114.09 | 7 | 39 | 2 | 5 | 0.408753 |
5g2g | 1.599 | 2,016 | EQU | A | 1129 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P07445,P07445 | STEROID DELTA-ISOMERASE,STEROID DELTA-ISOMERASE | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | 266.34 | 3.9444 | 37.3 | 0 | 20 | 1 | 2 | 0.783727 |
5g2g | 1.599 | 2,016 | EQU | B | 1129 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P07445,P07445 | STEROID DELTA-ISOMERASE,STEROID DELTA-ISOMERASE | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | 266.34 | 3.9444 | 37.3 | 0 | 20 | 1 | 2 | 0.783727 |
5g2n | 2.68 | 2,016 | 6E2 | A | 2001 | ic50 | = | 6.4 | nM | -8.19382 | BindingDB | IC50=6.4nM | P48736 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | COc1c(OCCC[NH+]2CCOCC2)ccc2c1[NH+]=C(NC(=O)c1cnc(N)nc1)N1CC[NH+]=C21 | 483.553 | -4.5941 | 144.21 | 7 | 35 | 5 | 8 | 0.247685 |
5g2o | 1.9 | 2,016 | NAI | A | 1400 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q8Z9U1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
5g3j | 2.4 | 2,017 | E7T | A | 1779 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P04150 | GLUCOCORTICOID RECEPTOR | CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(F)c(F)c(O)c21 | 454.395 | 4.8558 | 85.35 | 3 | 32 | 4 | 4 | 0.426302 |
5g3m | 1.85 | 2,016 | 9JH | A | 1134 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | O15496 | GROUP 10 SECRETORY PHOSPHOLIPASE A2 | NC(=O)c1ccc(Cc2ccccc2)cc1 | 211.264 | 2.3763 | 43.09 | 3 | 16 | 1 | 1 | 0.831758 |
5g3m | 1.85 | 2,016 | 9JH | B | 1133 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | O15496 | GROUP 10 SECRETORY PHOSPHOLIPASE A2 | NC(=O)c1ccc(Cc2ccccc2)cc1 | 211.264 | 2.3763 | 43.09 | 3 | 16 | 1 | 1 | 0.831758 |
5g3n | 1.8 | 2,016 | X28 | A | 1129 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P14555 | PHOSPHOLIPASE A2, MEMBRANE ASSOCIATED | NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)[O-])c1 | 358.417 | 2.7258 | 83.22 | 7 | 27 | 1 | 3 | 0.704774 |
5g3n | 1.8 | 2,016 | X28 | B | 1126 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P14555 | PHOSPHOLIPASE A2, MEMBRANE ASSOCIATED | NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)[O-])c1 | 358.417 | 2.7258 | 83.22 | 7 | 27 | 1 | 3 | 0.704774 |
5g3u | 2.377 | 2,016 | ITW | A | 420 | kd | = | 42.6 | uM | -4.37059 | MOAD | Kd=42.6uM | Q9S3V1 | L-TRYPTOPHAN OXIDASE VIOA | C=C(Cc1c[nH]c2ccccc12)C(=O)[O-] | 200.217 | 1.0165 | 55.92 | 3 | 15 | 1 | 2 | 0.751765 |
5g3u | 2.377 | 2,016 | ITW | B | 420 | kd | = | 42.6 | uM | -4.37059 | MOAD | Kd=42.6uM | Q9S3V1 | L-TRYPTOPHAN OXIDASE VIOA | C=C(Cc1c[nH]c2ccccc12)C(=O)[O-] | 200.217 | 1.0165 | 55.92 | 3 | 15 | 1 | 2 | 0.751765 |
5g45 | 2.07 | 2,016 | A7W | A | 1509 | kd | = | 500 | uM | -3.30103 | MOAD | Kd=500.0uM | P51449 | NUCLEAR RECEPTOR ROR-GAMMA | Nc1cccc2cc(O)cnc12 | 160.176 | 1.5226 | 59.14 | 0 | 12 | 2 | 3 | 0.574263 |
5g46 | 1.76 | 2,016 | 6VD | A | 1510 | kd | = | 2.5 | mM | -2.60206 | MOAD | Kd=2.5mM | P51449 | NUCLEAR RECEPTOR ROR-GAMMA | CCc1cc(O)c2ccccc2n1 | 173.215 | 2.5028 | 33.12 | 1 | 13 | 1 | 2 | 0.718306 |
5g4m | 1.38 | 2,016 | O82 | A | 1292 | kd | = | 138 | uM | -3.860121 | MOAD | Kd=138.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C[NH2+]Cc1ccc2c(c1)c1ccccc1n2CCF | 257.332 | 2.4572 | 21.54 | 4 | 19 | 1 | 1 | 0.741318 |
5g4m | 1.38 | 2,016 | O82 | B | 1294 | kd | = | 138 | uM | -3.860121 | MOAD | Kd=138.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C[NH2+]Cc1ccc2c(c1)c1ccccc1n2CCF | 257.332 | 2.4572 | 21.54 | 4 | 19 | 1 | 1 | 0.741318 |
5g4n | 1.35 | 2,016 | O83 | A | 1294 | kd | = | 101 | uM | -3.995679 | MOAD | Kd=101.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C[NH2+]Cc1ccc2c(c1)c1ccccc1n2CC(F)F | 275.322 | 2.7528 | 21.54 | 4 | 20 | 1 | 1 | 0.755977 |
5g4n | 1.35 | 2,016 | O83 | B | 1293 | kd | = | 101 | uM | -3.995679 | MOAD | Kd=101.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C[NH2+]Cc1ccc2c(c1)c1ccccc1n2CC(F)F | 275.322 | 2.7528 | 21.54 | 4 | 20 | 1 | 1 | 0.755977 |
5g4o | 1.48 | 2,016 | O80 | A | 1293 | kd | = | 37.2 | uM | -4.429457 | MOAD | Kd=37.2uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C[NH+](C)Cc1ccc2c(c1)c1ccccc1n2CC(F)(F)F | 307.339 | 3.0013 | 9.37 | 3 | 22 | 1 | 1 | 0.761826 |
5g4o | 1.48 | 2,016 | O80 | B | 1292 | kd | = | 37.2 | uM | -4.429457 | MOAD | Kd=37.2uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C[NH+](C)Cc1ccc2c(c1)c1ccccc1n2CC(F)(F)F | 307.339 | 3.0013 | 9.37 | 3 | 22 | 1 | 1 | 0.761826 |
5g4r | 1.96 | 2,016 | LF1 | A | 1739 | ic50 | = | 7.943 | nM | -8.100015 | MOAD | ic50=7.943nM | P55201 | PEREGRIN | COc1ccccc1C(=O)Nc1cc2c(cc1N1CC[NH2+]C[C@H]1C)n(C)c(=O)n2C | 410.498 | 0.9098 | 85.11 | 4 | 30 | 2 | 6 | 0.669666 |
5g4r | 1.96 | 2,016 | LF1 | B | 1739 | ic50 | = | 7.943 | nM | -8.100015 | MOAD | ic50=7.943nM | P55201,P55201 | PEREGRIN,PEREGRIN | COc1ccccc1C(=O)Nc1cc2c(cc1N1CC[NH2+]C[C@H]1C)n(C)c(=O)n2C | 410.498 | 0.9098 | 85.11 | 4 | 30 | 2 | 6 | 0.669666 |
5g4r | 1.96 | 2,016 | LF1 | C | 1739 | ic50 | = | 7.943 | nM | -8.100015 | MOAD | ic50=7.943nM | P55201,P55201 | PEREGRIN,PEREGRIN | COc1ccccc1C(=O)Nc1cc2c(cc1N1CC[NH2+]C[C@H]1C)n(C)c(=O)n2C | 410.498 | 0.9098 | 85.11 | 4 | 30 | 2 | 6 | 0.669666 |
5g4r | 1.96 | 2,016 | LF1 | D | 1739 | ic50 | = | 7.943 | nM | -8.100015 | MOAD | ic50=7.943nM | P55201,P55201 | PEREGRIN,PEREGRIN | COc1ccccc1C(=O)Nc1cc2c(cc1N1CC[NH2+]C[C@H]1C)n(C)c(=O)n2C | 410.498 | 0.9098 | 85.11 | 4 | 30 | 2 | 6 | 0.669666 |
5g4s | 1.6 | 2,016 | 8VI | A | 1739 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P55201 | PEREGRIN | CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CC[NH2+]C[C@H]1C)n(C)c(=O)n2C | 438.552 | 1.3242 | 76.32 | 5 | 32 | 1 | 6 | 0.652092 |
5g53 | 3.4 | 2,016 | NEC | A | 400 | ki | = | 16 | nM | -7.79588 | BindingDB | Ki=16nM,IC50=3.7nM,EC50=251nM | P29274 | ADENOSINE RECEPTOR A2A | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 308.298 | -1.8362 | 148.41 | 3 | 22 | 4 | 9 | 0.516844 |
5g53 | 3.4 | 2,016 | NEC | B | 400 | ki | = | 16 | nM | -7.79588 | BindingDB | Ki=16nM,IC50=3.7nM,EC50=251nM | P29274,P29274 | ADENOSINE RECEPTOR A2A,ADENOSINE RECEPTOR A2A | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 308.298 | -1.8362 | 148.41 | 3 | 22 | 4 | 9 | 0.516844 |
5g57 | 1.73 | 2,017 | 6M5 | A | 1931 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | Q8WQX9 | PHOSPHODIESTERASE B1 | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5g57 | 1.73 | 2,017 | 6M5 | B | 1918 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | Q8WQX9 | PHOSPHODIESTERASE B1 | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5g5f | 2.3 | 2,017 | GSH | A | 1222 | kd | = | 5.2 | uM | -5.283997 | MOAD | Kd=5.2uM | A0A1P8NWC2 | TAU CLASS GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
5g5k | 3.1 | 2,017 | NOK | A | 1333 | ki | = | 300 | nM | -6.522879 | BindingDB | Ki=300nM | Q9HZK0 | BETA-HEXOSAMINIDASE | CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 205.234 | -3.8492 | 106.4 | 2 | 14 | 5 | 4 | 0.318026 |
5g5k | 3.1 | 2,017 | NOK | B | 1333 | ki | = | 300 | nM | -6.522879 | BindingDB | Ki=300nM | Q9HZK0 | BETA-HEXOSAMINIDASE | CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 205.234 | -3.8492 | 106.4 | 2 | 14 | 5 | 4 | 0.318026 |
5g5v | 1.8 | 2,018 | 8Z4 | A | 1936 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | Q8WQX9 | PHOSPHODIESTERASE B1 | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC[C@@H](O)C2)cc1 | 487.6 | 4.1061 | 82.44 | 5 | 36 | 1 | 5 | 0.643912 |
5g5w | 2.2 | 2,017 | R8C | A | 1778 | ic50 | = | 0.0027 | uM | -8.568636 | MOAD | ic50=0.0027uM | P04150 | GLUCOCORTICOID RECEPTOR | C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1 | 457.427 | 5.3517 | 56.15 | 6 | 33 | 1 | 4 | 0.397278 |
5g6u | 1.844 | 2,018 | SGN | A | 1327 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q9UJ71 | LANGERIN | O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O | 337.284 | -4.6794 | 205.58 | 5 | 20 | 4 | 11 | 0.276738 |
5g6u | 1.844 | 2,018 | SGN | B | 1326 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q9UJ71 | LANGERIN | O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O | 337.284 | -4.6794 | 205.58 | 5 | 20 | 4 | 11 | 0.276738 |
5g6u | 1.844 | 2,018 | SGN | C | 1326 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q9UJ71 | LANGERIN | O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O | 337.284 | -4.6794 | 205.58 | 5 | 20 | 4 | 11 | 0.276738 |
5g6u | 1.844 | 2,018 | SGN | D | 1325 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q9UJ71 | LANGERIN | O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O | 337.284 | -4.6794 | 205.58 | 5 | 20 | 4 | 11 | 0.276738 |
5ggj | 1.424 | 2,016 | PNA | A | 301 | kd | = | 17.78 | mM | -1.750068 | MOAD | Kd=17.78mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
5ggj | 1.424 | 2,016 | PNA | B | 301 | kd | = | 17.78 | mM | -1.750068 | MOAD | Kd=17.78mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
5ggk | 1.3 | 2,016 | MBE | A | 301 | kd | = | 0.29 | mM | -3.537602 | MOAD | Kd=0.29mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
5ggk | 1.3 | 2,016 | MBE | B | 301 | kd | = | 0.29 | mM | -3.537602 | MOAD | Kd=0.29mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | 301.251 | -1.2265 | 142.52 | 4 | 21 | 4 | 8 | 0.399881 |
5ggl | 1.27 | 2,016 | 6ZC | A | 301 | kd | = | 16.52 | mM | -1.78199 | MOAD | Kd=16.52mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
5ggl | 1.27 | 2,016 | 6ZC | B | 301 | kd | = | 16.52 | mM | -1.78199 | MOAD | Kd=16.52mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
5ggn | 1.211 | 2,016 | LEC | A | 301 | kd | = | 0.22 | mM | -3.657577 | MOAD | Kd=0.22mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
5ggn | 1.211 | 2,016 | LEC | B | 301 | kd | = | 0.22 | mM | -3.657577 | MOAD | Kd=0.22mM | Q8WZA1 | Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 342.304 | -1.0827 | 151.39 | 5 | 24 | 4 | 8 | 0.389361 |
5ggz | 2.015 | 2,017 | 6TN | A | 301 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2 | 357.41 | 2.6084 | 95.78 | 4 | 26 | 2 | 6 | 0.873168 |
5ggz | 2.015 | 2,017 | 6TN | B | 301 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2 | 357.41 | 2.6084 | 95.78 | 4 | 26 | 2 | 6 | 0.873168 |
5ggz | 2.015 | 2,017 | 6TN | C | 301 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2 | 357.41 | 2.6084 | 95.78 | 4 | 26 | 2 | 6 | 0.873168 |
5ggz | 2.015 | 2,017 | 6TN | D | 301 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2 | 357.41 | 2.6084 | 95.78 | 4 | 26 | 2 | 6 | 0.873168 |
5gic | 2.352 | 2,016 | DLC | A | 501 | kd | = | 330.9 | nM | -6.480303 | MOAD | Kd=330.9nM | P13053 | Vitamin D3 receptor | C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 547.78 | 5.7482 | 81 | 7 | 40 | 3 | 4 | 0.406212 |
5gid | 2.151 | 2,016 | VDP | A | 501 | kd | = | 769.2 | nM | -6.113961 | MOAD | Kd=769.2nM | P13053 | Vitamin D3 receptor | C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 575.834 | 6.5284 | 81 | 9 | 42 | 3 | 4 | 0.292663 |
5gie | 2.387 | 2,016 | VDP | A | 501 | kd | = | 769.2 | nM | -6.113961 | MOAD | Kd=769.2nM | P13053 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 575.834 | 6.5284 | 81 | 9 | 42 | 3 | 4 | 0.292663 |
5gie | 2.387 | 2,016 | VDP | D | 501 | kd | = | 769.2 | nM | -6.113961 | MOAD | Kd=769.2nM | P13053 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4CCCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 575.834 | 6.5284 | 81 | 9 | 42 | 3 | 4 | 0.292663 |
5gjo | 1.8 | 2,017 | PLP | A | 406 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | O50657,O50657 | Lysine/ornithine decarboxylase,Lysine/ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O | 245.127 | -0.74658 | 122.61 | 4 | 16 | 1 | 7 | 0.546493 |
5gjo | 1.8 | 2,017 | PLP | B | 404 | kd | = | 21 | uM | -4.677781 | MOAD | Kd=21.0uM | O50657,O50657 | Lysine/ornithine decarboxylase,Lysine/ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O | 245.127 | -0.74658 | 122.61 | 4 | 16 | 1 | 7 | 0.546493 |
5gmf | 2.5 | 2,016 | GMP | B | 901 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | B3Y653,B3Y653 | Toll-like receptor 7,Toll-like receptor 7 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 283.244 | -2.6867 | 159.51 | 2 | 20 | 5 | 9 | 0.398137 |
5gmf | 2.5 | 2,016 | GMP | C | 902 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | B3Y653,B3Y653 | Toll-like receptor 7,Toll-like receptor 7 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 283.244 | -2.6867 | 159.51 | 2 | 20 | 5 | 9 | 0.398137 |
5gmf | 2.5 | 2,016 | GMP | C | 901 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | B3Y653,B3Y653 | Toll-like receptor 7,Toll-like receptor 7 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 283.244 | -2.6867 | 159.51 | 2 | 20 | 5 | 9 | 0.398137 |
5gmf | 2.5 | 2,016 | GMP | D | 901 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | B3Y653,B3Y653 | Toll-like receptor 7,Toll-like receptor 7 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 283.244 | -2.6867 | 159.51 | 2 | 20 | 5 | 9 | 0.398137 |
5gmh | 2.2 | 2,016 | RX8 | A | 901 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | B3Y653,B3Y653 | Toll-like receptor 7,Toll-like receptor 7 | CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | 314.389 | 2.4741 | 86.19 | 5 | 23 | 2 | 6 | 0.755315 |
5gmh | 2.2 | 2,016 | RX8 | B | 901 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | B3Y653,B3Y653 | Toll-like receptor 7,Toll-like receptor 7 | CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | 314.389 | 2.4741 | 86.19 | 5 | 23 | 2 | 6 | 0.755315 |
5gmm | 2.003 | 2,017 | 949 | A | 302 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P00915 | Carbonic anhydrase 1 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5gmm | 2.003 | 2,017 | 949 | A | 303 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5gmm | 2.003 | 2,017 | 949 | A | 304 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5gmm | 2.003 | 2,017 | 949 | B | 303 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P00915 | Carbonic anhydrase 1 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5gmm | 2.003 | 2,017 | 949 | B | 305 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5gmm | 2.003 | 2,017 | 949 | B | 304 | kd | = | 29.1 | uM | -4.536107 | MOAD | Kd=29.1uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5gmn | 1.8 | 2,017 | 949 | A | 302 | kd | = | 18.8 | uM | -4.725842 | MOAD | Kd=18.8uM | P00918 | Carbonic anhydrase 2 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | 361.394 | 2.7193 | 86.46 | 3 | 25 | 1 | 4 | 0.910623 |
5goe | 1.801 | 2,017 | GDP | A | 901 | kd | = | 45.7 | uM | -4.340084 | MOAD | Kd=45.7uM | Q8IWA4 | Mitofusin-1 | 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 |
5gof | 1.604 | 2,017 | GTP | A | 901 | kd | = | 90.1 | uM | -4.045275 | MOAD | Kd=90.1uM | Q8IWA4 | Mitofusin-1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
5gpg | 1.67 | 2,016 | RAP | A | 301 | kd | = | 0.6 | nM | -9.221849 | BindingDB | IC50=>10000nM,Kd=0.600000nM | Q00688,P42345 | Peptidyl-prolyl cis-trans isomerase FKBP3,Serine/threonine-protein kinase mTOR | 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 |
5grm | 1.55 | 2,017 | 1SY | B | 401 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | F1M391,F1M391 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO[P@@](=O)([O-])O[C@@H]3[C@@H]4O)c2[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
5grn | 1.77 | 2,017 | 748 | A | 1001 | ic50 | = | 132 | nM | -6.879426 | BindingDB | IC50=132nM | P16234 | Platelet-derived growth factor receptor alpha | Cc1ccc(NC(=O)c2ccc(CN(CC[NH+](C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 587.708 | 4.02482 | 117.44 | 11 | 44 | 3 | 7 | 0.213701 |
5gs4 | 2.4 | 2,017 | EST | A | 603 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
5gs9 | 2.5 | 2,016 | ARG | A | 401 | kd | = | 5.5 | uM | -5.259637 | MOAD | Kd=5.5uM | Q8WTX7 | GATS-like protein 3 | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
5gs9 | 2.5 | 2,016 | ARG | B | 401 | kd | = | 5.5 | uM | -5.259637 | MOAD | Kd=5.5uM | Q8WTX7 | GATS-like protein 3 | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
5gs9 | 2.5 | 2,016 | ARG | C | 401 | kd | = | 5.5 | uM | -5.259637 | MOAD | Kd=5.5uM | Q8WTX7 | GATS-like protein 3 | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
5gs9 | 2.5 | 2,016 | ARG | D | 401 | kd | = | 5.5 | uM | -5.259637 | MOAD | Kd=5.5uM | Q8WTX7 | GATS-like protein 3 | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
5gsa | 2.49 | 2,017 | 73K | A | 501 | kd | = | 82.5 | nM | -7.083546 | MOAD | Kd=82.5nM | O75530 | Polycomb protein EED | CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1 | 369.406 | 2.3999 | 102.39 | 5 | 26 | 1 | 8 | 0.576064 |
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