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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5a6i | 1.86 | 2,016 | TCW | A | 1124 | kd | = | 56 | nM | -7.251812 | MOAD | Kd=56.0nM | P02766 | TRANSTHYRETIN | Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 | 273.244 | 2.54542 | 100.67 | 3 | 20 | 2 | 5 | 0.387105 |
5a6k | 2.1 | 2,015 | NSG | A | 1627 | ki | = | 1,130 | nM | -5.946922 | MOAD | Ki=1130.0nM | A0A0H2US73,A0A0H2US73 | GH20C,GH20C | C[C@H]1[NH2+][C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1 | 222.286 | -2.5498 | 86.53 | 1 | 14 | 4 | 5 | 0.39233 |
5a6k | 2.1 | 2,015 | NSG | B | 1627 | ki | = | 1,130 | nM | -5.946922 | MOAD | Ki=1130.0nM | A0A0H2US73,A0A0H2US73 | GH20C,GH20C | C[C@H]1[NH2+][C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1 | 222.286 | -2.5498 | 86.53 | 1 | 14 | 4 | 5 | 0.39233 |
5a6n | 1.7 | 2,015 | U7E | A | 300 | ic50 | = | 52 | uM | -4.283997 | MOAD | ic50=52.0uM | O43293 | DEATH-ASSOCIATED PROTEIN KINASE 3 | NS(=O)(=O)c1cccc(-c2nnn[nH]2)c1 | 225.233 | -0.4859 | 114.62 | 2 | 15 | 2 | 5 | 0.715466 |
5a7b | 1.4 | 2,015 | KMN | A | 1001 | kd | = | 271 | uM | -3.567031 | MOAD | Kd=271.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C#Cc1cc(C#CCOc2ccccc2)cc(C[N@H+]2CC[C@H]([NH+](CC)CC)CC2)c1O | 418.581 | 1.276 | 38.34 | 7 | 31 | 3 | 2 | 0.592953 |
5a7b | 1.4 | 2,015 | KMN | B | 1001 | kd | = | 271 | uM | -3.567031 | MOAD | Kd=271.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | C#Cc1cc(C#CCOc2ccccc2)cc(C[N@H+]2CC[C@H]([NH+](CC)CC)CC2)c1O | 418.581 | 1.276 | 38.34 | 7 | 31 | 3 | 2 | 0.592953 |
5a7c | 1.9 | 2,016 | 5D4 | A | 500 | ic50 | = | 0.00018 | M | -3.744727 | MOAD | ic50=0.00018M | Q15059,Q15059 | BROMODOMAIN-CONTAINING PROTEIN 3,BROMODOMAIN-CONTAINING PROTEIN 3 | CC(=O)NCCCCCCNC(C)=O | 200.282 | 0.819 | 58.2 | 7 | 14 | 2 | 2 | 0.597676 |
5a7c | 1.9 | 2,016 | 5D4 | B | 500 | ic50 | = | 0.00018 | M | -3.744727 | MOAD | ic50=0.00018M | Q15059,Q15059 | BROMODOMAIN-CONTAINING PROTEIN 3,BROMODOMAIN-CONTAINING PROTEIN 3 | CC(=O)NCCCCCCNC(C)=O | 200.282 | 0.819 | 58.2 | 7 | 14 | 2 | 2 | 0.597676 |
5a7c | 1.9 | 2,016 | 5D4 | C | 500 | ic50 | = | 0.00018 | M | -3.744727 | MOAD | ic50=0.00018M | Q15059,Q15059 | BROMODOMAIN-CONTAINING PROTEIN 3,BROMODOMAIN-CONTAINING PROTEIN 3 | CC(=O)NCCCCCCNC(C)=O | 200.282 | 0.819 | 58.2 | 7 | 14 | 2 | 2 | 0.597676 |
5a7c | 1.9 | 2,016 | 5D4 | D | 500 | ic50 | = | 0.00018 | M | -3.744727 | MOAD | ic50=0.00018M | Q15059 | BROMODOMAIN-CONTAINING PROTEIN 3 | CC(=O)NCCCCCCNC(C)=O | 200.282 | 0.819 | 58.2 | 7 | 14 | 2 | 2 | 0.597676 |
5a7j | 2.9 | 2,016 | K2Y | A | 1568 | ic50 | = | 6,300 | nM | -5.200659 | BindingDB | IC50=6300nM | P32019 | TYPE II INOSITOL 1,4,5-TRISPHOSPHATE 5-PHOSPHATASE | O=P([O-])([O-])Oc1cc(OP(=O)([O-])[O-])c(OP(=O)([O-])[O-])cc1OP(=O)([O-])[O-] | 453.962 | -5.4834 | 289.68 | 8 | 26 | 0 | 16 | 0.330838 |
5a7j | 2.9 | 2,016 | K2Y | B | 1570 | ic50 | = | 6,300 | nM | -5.200659 | BindingDB | IC50=6300nM | P32019 | TYPE II INOSITOL 1,4,5-TRISPHOSPHATE 5-PHOSPHATASE | O=P([O-])([O-])Oc1cc(OP(=O)([O-])[O-])c(OP(=O)([O-])[O-])cc1OP(=O)([O-])[O-] | 453.962 | -5.4834 | 289.68 | 8 | 26 | 0 | 16 | 0.330838 |
5a81 | 2.03 | 2,015 | 78J | A | 2111 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | Cc1cc2ccnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCCCC3)c2[nH]c1=O | 371.505 | 1.94462 | 83.62 | 5 | 27 | 3 | 4 | 0.750052 |
5a82 | 1.86 | 2,015 | YEJ | A | 2112 | ic50 | = | 2.51 | uM | -5.600326 | MOAD | ic50=2.51uM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | Cc1cc2ccnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O | 421.543 | 0.18912 | 117.76 | 5 | 29 | 3 | 6 | 0.634371 |
5a83 | 2.09 | 2,015 | YD3 | A | 1112 | ic50 | = | 0.158 | uM | -6.801343 | MOAD | ic50=0.158uM | Q6PL18 | ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2 | Cc1cncc(-c2ccc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1 | 511.668 | 2.16454 | 117.76 | 6 | 36 | 3 | 6 | 0.466939 |
5a85 | 1.72 | 2,015 | 78J | A | 1169 | ic50 | = | 5.01 | uM | -5.300162 | MOAD | ic50=5.01uM | O60885 | BROMODOMAIN-CONTAINING PROTEIN 4 | Cc1cc2ccnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCCCC3)c2[nH]c1=O | 371.505 | 1.94462 | 83.62 | 5 | 27 | 3 | 4 | 0.750052 |
5a8e | 2.4 | 2,015 | XTK | A | 501 | kd | = | 0.042 | nM | -10.376751 | MOAD | Kd=0.042nM | P07700 | BETA1 ADRENERGIC RECEPTOR | Cc1ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)c2cc(C#N)[nH]c12 | 302.398 | 1.4496 | 85.65 | 5 | 22 | 3 | 3 | 0.781158 |
5a8x | 2.23 | 2,016 | IUY | A | 1001 | ic50 | = | 6.5 | nM | -8.187087 | MOAD | ic50=6.5nM | P08246 | Neutrophil elastase | CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2[nH]cc[n+]2[C@@H]1c1ccc(C#N)cc1 | 453.444 | 4.77088 | 73 | 4 | 33 | 1 | 4 | 0.456308 |
5a8y | 1.9 | 2,016 | VBM | A | 1001 | ic50 | = | 0.17 | nM | -9.769551 | MOAD | ic50=0.17nM | P08246 | NEUTROPHIL ELASTASE | COC(=O)N=c1nc2n([nH]1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1 | 479.422 | 4.30746 | 123.09 | 2 | 35 | 1 | 7 | 0.584439 |
5a8z | 2.0 | 2,016 | IUL | A | 1001 | ic50 | = | 28 | nM | -7.552842 | MOAD | ic50=28.0nM | P08246 | Neutrophil elastase | CN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1 | 427.386 | 3.07868 | 88.47 | 2 | 31 | 2 | 4 | 0.771203 |
5a9u | 1.6 | 2,016 | 5P8 | A | 2402 | ki | = | 0.08 | nM | -10.09691 | MOAD | Ki=0.08nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 | 406.421 | 2.80068 | 110.06 | 0 | 30 | 1 | 7 | 0.614697 |
5aa8 | 1.86 | 2,016 | 5P8 | A | 2402 | ki | = | 8.6 | nM | -8.065502 | MOAD | Ki=8.6nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 | 406.421 | 2.80068 | 110.06 | 0 | 30 | 1 | 7 | 0.614697 |
5aa9 | 1.93 | 2,016 | 5P8 | A | 2402 | ki | = | 6.4 | nM | -8.19382 | MOAD | Ki=6.4nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 | 406.421 | 2.80068 | 110.06 | 0 | 30 | 1 | 7 | 0.614697 |
5aaa | 1.73 | 2,016 | VGH | A | 9000 | ki | = | 0.38 | nM | -9.420216 | MOAD | Ki=0.38nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 451.353 | 4.0115 | 82.57 | 5 | 30 | 2 | 5 | 0.574691 |
5aab | 2.2 | 2,016 | VGH | A | 9000 | ki | = | 0.88 | nM | -9.055517 | MOAD | Ki=0.88nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 451.353 | 4.0115 | 82.57 | 5 | 30 | 2 | 5 | 0.574691 |
5aac | 1.7 | 2,016 | VGH | A | 9000 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 451.353 | 4.0115 | 82.57 | 5 | 30 | 2 | 5 | 0.574691 |
5aan | 1.6 | 2,017 | XOC | A | 1189 | kd | = | 71 | uM | -4.148742 | MOAD | Kd=71.0uM | Q9VWX8 | CG5907-PA, ISOFORM A | O=C(C[NH+]1CCCCC1)NN1c2ccccc2Sc2ccccc21 | 340.472 | 2.3893 | 36.78 | 3 | 24 | 2 | 3 | 0.900797 |
5aau | 1.9 | 2,015 | XBR | A | 1553 | ic50 | = | 13.8 | uM | -4.860121 | MOAD | ic50=13.8uM | P03372 | ESTROGEN RECEPTOR | O=C([O-])CC[N@@H+]1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 | 354.837 | 1.4917 | 60.36 | 4 | 25 | 2 | 2 | 0.745471 |
5aau | 1.9 | 2,015 | XBR | B | 1547 | ic50 | = | 13.8 | uM | -4.860121 | MOAD | ic50=13.8uM | P03372 | ESTROGEN RECEPTOR | O=C([O-])CC[N@@H+]1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 | 354.837 | 1.4917 | 60.36 | 4 | 25 | 2 | 2 | 0.745471 |
5aav | 1.95 | 2,015 | GW5 | A | 1552 | ic50 | = | 3.24 | nM | -8.489455 | MOAD | ic50=3.24nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1)c1ccccc1 | 353.441 | 4.8188 | 40.13 | 6 | 27 | 0 | 2 | 0.470794 |
5aav | 1.95 | 2,015 | GW5 | B | 1546 | ic50 | = | 3.24 | nM | -8.489455 | MOAD | ic50=3.24nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1)c1ccccc1 | 353.441 | 4.8188 | 40.13 | 6 | 27 | 0 | 2 | 0.470794 |
5ab6 | 1.9 | 2,016 | CAA | A | 1409 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
5ab6 | 1.9 | 2,016 | CAA | B | 1409 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
5ab6 | 1.9 | 2,016 | CAA | C | 1409 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
5ab6 | 1.9 | 2,016 | CAA | D | 1409 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | C9ZUV7,C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
5ab6 | 1.9 | 2,016 | CAA | E | 1409 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
5ab6 | 1.9 | 2,016 | CAA | F | 1409 | kd | = | 0.9 | mM | -3.045757 | MOAD | Kd=0.9mM | C9ZUV7,C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.583 | -3.8842 | 392.02 | 21 | 54 | 5 | 24 | 0.04554 |
5ab7 | 2.3 | 2,016 | MLC | A | 1410 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | C9ZUV7,C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | 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)NCCSC(=O)CC(=O)[O-] | 848.547 | -5.7233 | 415.08 | 21 | 54 | 5 | 25 | 0.04437 |
5ab7 | 2.3 | 2,016 | MLC | B | 1410 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | 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)NCCSC(=O)CC(=O)[O-] | 848.547 | -5.7233 | 415.08 | 21 | 54 | 5 | 25 | 0.04437 |
5ab7 | 2.3 | 2,016 | MLC | C | 1413 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | 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)NCCSC(=O)CC(=O)[O-] | 848.547 | -5.7233 | 415.08 | 21 | 54 | 5 | 25 | 0.04437 |
5ab7 | 2.3 | 2,016 | MLC | D | 1411 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | 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)NCCSC(=O)CC(=O)[O-] | 848.547 | -5.7233 | 415.08 | 21 | 54 | 5 | 25 | 0.04437 |
5ab7 | 2.3 | 2,016 | MLC | E | 1411 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | 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)NCCSC(=O)CC(=O)[O-] | 848.547 | -5.7233 | 415.08 | 21 | 54 | 5 | 25 | 0.04437 |
5ab7 | 2.3 | 2,016 | MLC | F | 1412 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | C9ZUV7,C9ZUV7 | SCP2-THIOLASE LIKE PROTEIN,SCP2-THIOLASE LIKE PROTEIN | 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)NCCSC(=O)CC(=O)[O-] | 848.547 | -5.7233 | 415.08 | 21 | 54 | 5 | 25 | 0.04437 |
5aba | 1.62 | 2,015 | UL7 | A | 1291 | kd | = | 1,040 | uM | -2.982967 | MOAD | Kd=1040.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | Oc1c(Br)cc(Cl)cc1C[N@H+]1CC[C@H]([N@H+]2CC[C@H](O)CC2)CC1 | 405.764 | 0.395 | 49.34 | 3 | 23 | 4 | 2 | 0.588179 |
5aba | 1.62 | 2,015 | UL7 | B | 1291 | kd | = | 1,040 | uM | -2.982967 | MOAD | Kd=1040.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | Oc1c(Br)cc(Cl)cc1C[N@H+]1CC[C@H]([N@H+]2CC[C@@H](O)CC2)CC1 | 405.764 | 0.395 | 49.34 | 3 | 23 | 4 | 2 | 0.588179 |
5abe | 2.0 | 2,015 | XQO | A | 1716 | ki | = | 890 | uM | -3.05061 | MOAD | Ki=890.0uM | Q89ZI2 | O-GLCNACASE BT_4395 | CCCCC[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)NC | 275.369 | -2.3375 | 94.23 | 7 | 19 | 5 | 4 | 0.336699 |
5abe | 2.0 | 2,015 | XQO | B | 1717 | ki | = | 890 | uM | -3.05061 | MOAD | Ki=890.0uM | Q89ZI2 | O-GLCNACASE BT_4395 | CCCCC[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)NC | 275.369 | -2.3375 | 94.23 | 7 | 19 | 5 | 4 | 0.336699 |
5abf | 2.1 | 2,015 | XRJ | A | 1717 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | Q89ZI2 | O-GLCNACASE BT_4395 | CCCCC[N@@H+]1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CC(=O)NC | 275.369 | -2.3375 | 94.23 | 7 | 19 | 5 | 4 | 0.336699 |
5abf | 2.1 | 2,015 | XRJ | B | 1717 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | Q89ZI2 | O-GLCNACASE BT_4395 | CCCCC[N@@H+]1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CC(=O)NC | 275.369 | -2.3375 | 94.23 | 7 | 19 | 5 | 4 | 0.336699 |
5abg | 2.0 | 2,015 | V0N | A | 1717 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | Q89ZI2 | O-GLCNACASE BT_4395 | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CCCc1ccc(F)cc1 | 341.403 | -1.7558 | 94.23 | 7 | 24 | 5 | 4 | 0.40635 |
5abg | 2.0 | 2,015 | V0N | B | 1718 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | Q89ZI2 | O-GLCNACASE BT_4395 | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CCCc1ccc(F)cc1 | 341.403 | -1.7558 | 94.23 | 7 | 24 | 5 | 4 | 0.40635 |
5abh | 1.95 | 2,015 | YWN | A | 1717 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | Q89ZI2 | O-GLCNACASE BT_4395 | CCCCC[N@H+]1[C@H](CC(=O)NC)[C@H](O)[C@H](O)[C@H]1CO | 275.369 | -2.3375 | 94.23 | 7 | 19 | 5 | 4 | 0.336699 |
5abh | 1.95 | 2,015 | YWN | B | 1717 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | Q89ZI2 | O-GLCNACASE BT_4395 | CCCCC[N@H+]1[C@H](CC(=O)NC)[C@H](O)[C@H](O)[C@H]1CO | 275.369 | -2.3375 | 94.23 | 7 | 19 | 5 | 4 | 0.336699 |
5abp | 1.8 | 1,992 | GLA | A | 307 | kd | = | 0.23 | uM | -6.638272 | MOAD | Kd=0.23uM | P02924 | L-ARABINOSE-BINDING PROTEIN | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5abp | 1.8 | 1,992 | GAL | A | 308 | kd | = | 0.23 | uM | -6.638272 | MOAD | Kd=0.23uM | P02924 | L-ARABINOSE-BINDING PROTEIN | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5abw | 1.6 | 2,015 | WQQ | A | 1001 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P08246 | NEUTROPHIL ELASTASE | Cc1noc(C)c1-c1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n(-c2cccc(Cl)c2)c1C | 526.014 | 4.40466 | 111.27 | 6 | 36 | 1 | 7 | 0.399049 |
5acc | 1.88 | 2,015 | KE9 | A | 1546 | ic50 | = | 0.676 | nM | -9.170053 | MOAD | ic50=0.676nM | P03372 | ESTROGEN RECEPTOR | C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)[O-])cc2F)[N@@H+]1CC(C)(C)F | 442.481 | 2.8762 | 60.36 | 5 | 32 | 2 | 2 | 0.597352 |
5acy | 2.01 | 2,015 | 9S3 | A | 1172 | kd | = | 6.4 | nM | -8.19382 | MOAD | Kd=6.4nM | O60885,O60885 | BROMODOMAIN-CONTAINING PROTEIN 4,BROMODOMAIN-CONTAINING PROTEIN 4 | CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C | 454.638 | 5.2207 | 36.78 | 5 | 34 | 2 | 2 | 0.554544 |
5acy | 2.01 | 2,015 | 9S3 | B | 1169 | kd | = | 6.4 | nM | -8.19382 | MOAD | Kd=6.4nM | O60885 | BROMODOMAIN-CONTAINING PROTEIN 4 | CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C | 454.638 | 5.2207 | 36.78 | 5 | 34 | 2 | 2 | 0.554544 |
5ad1 | 1.32 | 2,016 | 8LC | A | 500 | kd | = | 58 | nM | -7.236572 | MOAD | Kd=58.0nM | Q0P8Q4 | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN | O=C(NCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 416.474 | 3.0094 | 139.12 | 11 | 30 | 6 | 6 | 0.245848 |
5ad2 | 2.01 | 2,016 | ETU | A | 1169 | kd | = | 63 | nM | -7.200659 | MOAD | Kd=63.0nM | O60885,O60885 | BROMODOMAIN-CONTAINING PROTEIN 4,BROMODOMAIN-CONTAINING PROTEIN 4 | C[C@@H]1C(=O)N(C)CC[N@H+]1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1 | 485.012 | 1.2859 | 80.3 | 6 | 34 | 1 | 7 | 0.567598 |
5ad3 | 1.49 | 2,016 | K6K | B | 1169 | kd | = | 7.9 | nM | -8.102373 | MOAD | Kd=7.9nM | O60885,O60885 | BROMODOMAIN-CONTAINING PROTEIN 4,BROMODOMAIN-CONTAINING PROTEIN 4 | COc1nnc2ccc(N(C)CCOc3ccc(C4CCN(c5ccc6nnc(OC)n6n5)CC4)cc3)nn12 | 530.593 | 2.4784 | 120.33 | 9 | 39 | 0 | 13 | 0.279426 |
5ad4 | 1.981 | 2,015 | 6M8 | A | 800 | ki | = | 0.468 | uM | -6.329754 | MOAD | Ki=0.468uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 322.432 | 2.083 | 52.58 | 6 | 24 | 2 | 3 | 0.730496 |
5ad4 | 1.981 | 2,015 | 6M8 | B | 800 | ki | = | 0.468 | uM | -6.329754 | MOAD | Ki=0.468uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 322.432 | 2.083 | 52.58 | 6 | 24 | 2 | 3 | 0.730496 |
5ad5 | 1.9 | 2,015 | M94 | A | 800 | ki | = | 0.332 | uM | -6.478862 | MOAD | Ki=0.332uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 308.405 | 2.1317 | 64.75 | 6 | 23 | 2 | 3 | 0.733021 |
5ad5 | 1.9 | 2,015 | M94 | B | 800 | ki | = | 0.332 | uM | -6.478862 | MOAD | Ki=0.332uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 308.405 | 2.1317 | 64.75 | 6 | 23 | 2 | 3 | 0.733021 |
5ad6 | 2.005 | 2,015 | 7M3 | A | 800 | ki | = | 0.179 | uM | -6.747147 | MOAD | Ki=0.179uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 308.405 | 2.0405 | 52.58 | 5 | 23 | 2 | 3 | 0.758252 |
5ad6 | 2.005 | 2,015 | 7M3 | B | 800 | ki | = | 0.179 | uM | -6.747147 | MOAD | Ki=0.179uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 308.405 | 2.0405 | 52.58 | 5 | 23 | 2 | 3 | 0.758252 |
5ad7 | 1.95 | 2,015 | M85 | A | 800 | ki | = | 0.569 | uM | -6.244888 | MOAD | Ki=0.569uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 294.378 | 2.0892 | 64.75 | 5 | 22 | 2 | 3 | 0.757067 |
5ad7 | 1.95 | 2,015 | M85 | B | 800 | ki | = | 0.569 | uM | -6.244888 | MOAD | Ki=0.569uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 294.378 | 2.0892 | 64.75 | 5 | 22 | 2 | 3 | 0.757067 |
5ad8 | 1.905 | 2,015 | 9M9 | A | 800 | ki | = | 0.16 | uM | -6.79588 | MOAD | Ki=0.16uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Nc1ccc2ccc(COc3cccc(C[NH3+])c3)cc2n1 | 280.351 | 2.1379 | 75.78 | 4 | 21 | 2 | 3 | 0.768437 |
5ad8 | 1.905 | 2,015 | 9M9 | B | 800 | ki | = | 0.16 | uM | -6.79588 | MOAD | Ki=0.16uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Nc1ccc2ccc(COc3cccc(C[NH3+])c3)cc2n1 | 280.351 | 2.1379 | 75.78 | 4 | 21 | 2 | 3 | 0.768437 |
5ad9 | 2.3 | 2,015 | 8VJ | A | 800 | ki | = | 0.283 | uM | -6.548214 | MOAD | Ki=0.283uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1 | 308.405 | 2.0405 | 52.58 | 5 | 23 | 2 | 3 | 0.758252 |
5ad9 | 2.3 | 2,015 | 8VJ | B | 800 | ki | = | 0.283 | uM | -6.548214 | MOAD | Ki=0.283uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1 | 308.405 | 2.0405 | 52.58 | 5 | 23 | 2 | 3 | 0.758252 |
5ada | 1.98 | 2,015 | 2SN | A | 800 | ki | = | 0.375 | uM | -6.425969 | MOAD | Ki=0.375uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 | 307.421 | 2.0736 | 55.38 | 5 | 23 | 3 | 3 | 0.676259 |
5ada | 1.98 | 2,015 | 2SN | B | 800 | ki | = | 0.375 | uM | -6.425969 | MOAD | Ki=0.375uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 | 307.421 | 2.0736 | 55.38 | 5 | 23 | 3 | 3 | 0.676259 |
5adb | 2.05 | 2,015 | XEB | A | 800 | kd | = | 0.058 | uM | -7.236572 | MOAD | Kd=0.058uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5adb | 2.05 | 2,015 | XEB | B | 800 | kd | = | 0.058 | uM | -7.236572 | MOAD | Kd=0.058uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5adc | 2.1 | 2,015 | TUE | A | 800 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C=[NH+]Cc1cncc(OCc2ccc3ccc(N)nc3c2)c1 | 293.35 | 1.0722 | 75 | 5 | 22 | 2 | 4 | 0.690127 |
5adc | 2.1 | 2,015 | TUE | B | 800 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C=[NH+]Cc1cncc(OCc2ccc3ccc(N)nc3c2)c1 | 293.35 | 1.0722 | 75 | 5 | 22 | 2 | 4 | 0.690127 |
5ade | 2.1 | 2,015 | XEB | A | 800 | ki | = | 58 | nM | -7.236572 | BindingDB | Ki=58nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5ade | 2.1 | 2,015 | XEB | B | 800 | ki | = | 58 | nM | -7.236572 | BindingDB | Ki=58nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5adf | 1.966 | 2,015 | 2SN | A | 800 | ki | = | 0.657 | uM | -6.182435 | MOAD | Ki=0.657uM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 | 307.421 | 2.0736 | 55.38 | 5 | 23 | 3 | 3 | 0.676259 |
5adf | 1.966 | 2,015 | 2SN | B | 800 | ki | = | 0.657 | uM | -6.182435 | MOAD | Ki=0.657uM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH+](C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 | 307.421 | 2.0736 | 55.38 | 5 | 23 | 3 | 3 | 0.676259 |
5adg | 1.982 | 2,015 | XEB | A | 800 | ki | = | 0.295 | uM | -6.530178 | MOAD | Ki=0.295uM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5adg | 1.982 | 2,015 | XEB | B | 801 | ki | = | 0.295 | uM | -6.530178 | MOAD | Ki=0.295uM | P29475 | NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5adg | 1.982 | 2,015 | XEB | B | 800 | ki | = | 0.295 | uM | -6.530178 | MOAD | Ki=0.295uM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]Cc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl | 328.823 | 2.7426 | 64.75 | 5 | 23 | 2 | 3 | 0.756598 |
5adi | 2.2 | 2,015 | TUE | A | 800 | ki | = | 0.507 | uM | -6.294992 | MOAD | Ki=0.507uM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C=[NH+]Cc1cncc(OCc2ccc3ccc(N)nc3c2)c1 | 293.35 | 1.0722 | 75 | 5 | 22 | 2 | 4 | 0.690127 |
5adi | 2.2 | 2,015 | TUE | B | 800 | ki | = | 0.507 | uM | -6.294992 | MOAD | Ki=0.507uM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C=[NH+]Cc1cncc(OCc2ccc3ccc(N)nc3c2)c1 | 293.35 | 1.0722 | 75 | 5 | 22 | 2 | 4 | 0.690127 |
5adi | 2.2 | 2,015 | TUE | B | 801 | ki | = | 0.507 | uM | -6.294992 | MOAD | Ki=0.507uM | P29475 | NITRIC OXIDE SYNTHASE, BRAIN | C=[NH+]Cc1cncc(OCc2ccc3ccc(N)nc3c2)c1 | 293.35 | 1.0722 | 75 | 5 | 22 | 2 | 4 | 0.690127 |
5adk | 1.805 | 2,015 | 7M3 | A | 800 | ki | = | 18,000 | nM | -4.744727 | BindingDB | Ki=18000nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH+](C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 308.405 | 2.0405 | 52.58 | 5 | 23 | 2 | 3 | 0.758252 |
5adk | 1.805 | 2,015 | 7M3 | B | 800 | ki | = | 18,000 | nM | -4.744727 | BindingDB | Ki=18000nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH+](C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1 | 308.405 | 2.0405 | 52.58 | 5 | 23 | 2 | 3 | 0.758252 |
5adm | 2.196 | 2,015 | 9M9 | A | 800 | ki | = | 12,900 | nM | -4.88941 | BindingDB | Ki=12900nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | Nc1ccc2ccc(COc3cccc(C[NH3+])c3)cc2n1 | 280.351 | 2.1379 | 75.78 | 4 | 21 | 2 | 3 | 0.768437 |
5adm | 2.196 | 2,015 | 9M9 | B | 800 | ki | = | 12,900 | nM | -4.88941 | BindingDB | Ki=12900nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | Nc1ccc2ccc(COc3cccc(C[NH3+])c3)cc2n1 | 280.351 | 2.1379 | 75.78 | 4 | 21 | 2 | 3 | 0.768437 |
5adn | 2.0 | 2,015 | 2SN | A | 800 | ki | = | 11,500 | nM | -4.939302 | BindingDB | Ki=11500nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH+](C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 | 307.421 | 2.0736 | 55.38 | 5 | 23 | 3 | 3 | 0.676259 |
5adn | 2.0 | 2,015 | 2SN | B | 800 | ki | = | 11,500 | nM | -4.939302 | BindingDB | Ki=11500nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH+](C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 | 307.421 | 2.0736 | 55.38 | 5 | 23 | 3 | 3 | 0.676259 |
5adq | 2.1 | 2,016 | A95 | A | 2117 | ic50 | = | 2.01 | uM | -5.696804 | MOAD | ic50=2.01uM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1 | 434.492 | 4.0187 | 89.8 | 7 | 32 | 2 | 5 | 0.586314 |
5adr | 2.1 | 2,016 | QS5 | A | 2115 | ic50 | = | 2.3 | uM | -5.638272 | MOAD | ic50=2.3uM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1 | 448.519 | 4.32712 | 89.8 | 7 | 33 | 2 | 5 | 0.561675 |
5ads | 1.8 | 2,016 | QNS | A | 2117 | ic50 | = | 2.15 | uM | -5.667562 | MOAD | ic50=2.15uM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1 | 468.937 | 4.6721 | 89.8 | 7 | 33 | 2 | 5 | 0.525499 |
5adt | 2.15 | 2,016 | 1TC | A | 2116 | ic50 | = | 2.23 | uM | -5.651695 | MOAD | ic50=2.23uM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1 | 483.952 | 4.37552 | 102.69 | 7 | 34 | 2 | 6 | 0.516807 |
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