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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5syn | 1.64 | 2,016 | 71T | A | 301 | kd | = | 240 | nM | -6.619789 | MOAD | Kd=240.0nM | O95372,O95372,O95372 | Acyl-protein thioesterase 2,Acyl-protein thioesterase 2,Acyl-protein thioesterase 2 | COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1 | 454.573 | 3.6734 | 66.92 | 3 | 31 | 0 | 6 | 0.604141 |
5syn | 1.64 | 2,016 | 71T | B | 301 | kd | = | 240 | nM | -6.619789 | MOAD | Kd=240.0nM | O95372 | Acyl-protein thioesterase 2 | COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1 | 454.573 | 3.6734 | 66.92 | 3 | 31 | 0 | 6 | 0.604141 |
5syn | 1.64 | 2,016 | 71T | C | 301 | kd | = | 240 | nM | -6.619789 | MOAD | Kd=240.0nM | O95372 | Acyl-protein thioesterase 2 | COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1 | 454.573 | 3.6734 | 66.92 | 3 | 31 | 0 | 6 | 0.604141 |
5syn | 1.64 | 2,016 | 71T | D | 301 | kd | = | 240 | nM | -6.619789 | MOAD | Kd=240.0nM | O95372 | Acyl-protein thioesterase 2 | COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1 | 454.573 | 3.6734 | 66.92 | 3 | 31 | 0 | 6 | 0.604141 |
5syz | 1.9261 | 2,016 | 71W | A | 601 | ec50 | = | 398.11 | nM | -6.399997 | BindingDB | EC50=398.11nM | O00482 | Nuclear receptor subfamily 5 group A member 2 | C=C(c1ccccc1)[C@@]12CC[C@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 | 386.579 | 7.285 | 20.23 | 8 | 29 | 1 | 1 | 0.472409 |
5sz0 | 1.63 | 2,016 | 72D | A | 303 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2ccccc2)cc1 | 233.292 | 2.001 | 60.16 | 2 | 16 | 1 | 2 | 0.861996 |
5sz1 | 1.55 | 2,016 | 72E | A | 307 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P00918 | Carbonic anhydrase 2 | Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1 | 247.319 | 2.30942 | 60.16 | 2 | 17 | 1 | 2 | 0.884824 |
5sz3 | 1.689 | 2,016 | 72H | A | 307 | ki | = | 2.5 | nM | -8.60206 | MOAD | Ki=2.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1 | 284.34 | 2.5492 | 73.05 | 2 | 20 | 1 | 3 | 0.785604 |
5sz4 | 1.6 | 2,016 | 72D | A | 304 | ki | = | 0.8 | nM | -9.09691 | BindingDB | Ki=0.8nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2ccccc2)cc1 | 233.292 | 2.001 | 60.16 | 2 | 16 | 1 | 2 | 0.861996 |
5sz5 | 1.274 | 2,016 | 72E | A | 303 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM | P00918 | Carbonic anhydrase 2 | Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1 | 247.319 | 2.30942 | 60.16 | 2 | 17 | 1 | 2 | 0.884824 |
5sz6 | 1.15 | 2,016 | 72G | A | 302 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1 | 261.302 | 1.8135 | 77.23 | 3 | 18 | 1 | 3 | 0.855875 |
5sz7 | 1.776 | 2,016 | 72H | A | 302 | ki | = | 2.5 | nM | -8.60206 | BindingDB | Ki=2.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1 | 284.34 | 2.5492 | 73.05 | 2 | 20 | 1 | 3 | 0.785604 |
5sz9 | 2.85 | 2,016 | 74Y | A | 402 | ic50 | = | 38,000 | nM | -4.420216 | BindingDB | IC50=38000nM | P00797 | Renin | Cc1ccc(C(=O)N2CCCCCC2)c(NCc2ccco2)n1 | 313.401 | 3.61132 | 58.37 | 4 | 23 | 1 | 4 | 0.936497 |
5sz9 | 2.85 | 2,016 | 74Y | B | 402 | ic50 | = | 38,000 | nM | -4.420216 | BindingDB | IC50=38000nM | P00797 | Renin | Cc1ccc(C(=O)N2CCCCCC2)c(NCc2ccco2)n1 | 313.401 | 3.61132 | 58.37 | 4 | 23 | 1 | 4 | 0.936497 |
5t0l | 3.13 | 2,016 | 73X | A | 704 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | Q07422,Q07422 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1ncc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(N)n1 | 339.23 | 2.2744 | 84.3 | 2 | 22 | 2 | 6 | 0.873238 |
5t0l | 3.13 | 2,016 | 73X | B | 704 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | Q07422,Q07422 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | Nc1ncc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(N)n1 | 339.23 | 2.2744 | 84.3 | 2 | 22 | 2 | 6 | 0.873238 |
5t0m | 1.896 | 2,016 | SAH | A | 1206 | ki | = | 570 | nM | -6.244125 | BindingDB | Ki=570nM,IC50=2000nM | Q96KQ7,P68431 | Histone-lysine N-methyltransferase EHMT2,THR-LYS-GLN-THR-ALA-ARG-NLE-SER-THR-GLY | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5t18 | 1.5 | 2,017 | 73T | A | 701 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | Q06187 | Tyrosine-protein kinase BTK | Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O | 572.612 | 4.39902 | 123.11 | 4 | 42 | 3 | 6 | 0.295475 |
5t1s | 2.3 | 2,017 | 76Q | A | 9901 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12 | 412.557 | 4.80214 | 62.62 | 7 | 31 | 2 | 3 | 0.428617 |
5t1s | 2.3 | 2,017 | 76Q | B | 9901 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12 | 412.557 | 4.80214 | 62.62 | 7 | 31 | 2 | 3 | 0.428617 |
5t1s | 2.3 | 2,017 | 76Q | C | 9901 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12 | 412.557 | 4.80214 | 62.62 | 7 | 31 | 2 | 3 | 0.428617 |
5t1s | 2.3 | 2,017 | 76Q | D | 9901 | ic50 | = | 84 | nM | -7.075721 | MOAD | ic50=84.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12 | 412.557 | 4.80214 | 62.62 | 7 | 31 | 2 | 3 | 0.428617 |
5t1t | 2.34 | 2,017 | 76P | A | 9901 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Oc2ncnc3ccc([N+](=O)[O-])cc23)CC1 | 317.369 | 1.3725 | 82.59 | 4 | 23 | 1 | 5 | 0.680133 |
5t1t | 2.34 | 2,017 | 76P | B | 9901 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Oc2ncnc3ccc([N+](=O)[O-])cc23)CC1 | 317.369 | 1.3725 | 82.59 | 4 | 23 | 1 | 5 | 0.680133 |
5t1t | 2.34 | 2,017 | 76P | C | 9901 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Oc2ncnc3ccc([N+](=O)[O-])cc23)CC1 | 317.369 | 1.3725 | 82.59 | 4 | 23 | 1 | 5 | 0.680133 |
5t1t | 2.34 | 2,017 | 76P | D | 9901 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Oc2ncnc3ccc([N+](=O)[O-])cc23)CC1 | 317.369 | 1.3725 | 82.59 | 4 | 23 | 1 | 5 | 0.680133 |
5t1u | 1.78 | 2,017 | P6U | A | 401 | ic50 | = | 0.069 | uM | -7.161151 | MOAD | ic50=0.069uM | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=[NH+]1 | 381.414 | 0.8705 | 56.6 | 4 | 25 | 3 | 2 | 0.67833 |
5t1w | 2.96 | 2,017 | 74B | A | 401 | ic50 | = | 77 | nM | -7.113509 | BindingDB | IC50=77nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(c3cc(C[NH2+]CC(F)(F)F)c(F)cc3F)CO[C@@H](CF)C[C@H]2CS1 | 429.43 | 0.3025 | 65.83 | 5 | 28 | 3 | 3 | 0.590497 |
5t23 | 2.78 | 2,017 | 74F | A | 1201 | ic50 | = | 1,585 | nM | -5.799971 | BindingDB | IC50=1585nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | C[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)[NH+]1CCOCC1 | 407.462 | -0.4357 | 126.89 | 4 | 30 | 2 | 10 | 0.466353 |
5t2b | 2.3 | 2,017 | 74O | A | 1101 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1 | 358.409 | 2.3243 | 111.19 | 4 | 27 | 2 | 7 | 0.579027 |
5t2i | 2.3 | 2,017 | 74J | A | 1101 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Cn1nc(-c2cnc(N)c(-n3cc(C(N)=O)cn3)n2)nc1C1(c2ccccc2)CC1 | 401.434 | 1.2188 | 143.42 | 5 | 30 | 2 | 9 | 0.511477 |
5t2p | 1.693 | 2,017 | K89 | A | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | L7R9I1,L7R9I1 | Core protein,Core protein | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | 432.395 | 2.6407 | 86.71 | 4 | 29 | 2 | 4 | 0.574651 |
5t2p | 1.693 | 2,017 | K89 | B | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | L7R9I1,L7R9I1,L7R9I1,L7R9I1 | Core protein,Core protein,Core protein,Core protein | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | 432.395 | 2.6407 | 86.71 | 4 | 29 | 2 | 4 | 0.574651 |
5t2p | 1.693 | 2,017 | K89 | C | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | L7R9I1,L7R9I1 | Core protein,Core protein | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | 432.395 | 2.6407 | 86.71 | 4 | 29 | 2 | 4 | 0.574651 |
5t2p | 1.693 | 2,017 | K89 | D | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | L7R9I1,L7R9I1,L7R9I1,L7R9I1 | Core protein,Core protein,Core protein,Core protein | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | 432.395 | 2.6407 | 86.71 | 4 | 29 | 2 | 4 | 0.574651 |
5t2p | 1.693 | 2,017 | K89 | E | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | L7R9I1,L7R9I1 | Core protein,Core protein | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | 432.395 | 2.6407 | 86.71 | 4 | 29 | 2 | 4 | 0.574651 |
5t2p | 1.693 | 2,017 | K89 | F | 201 | ic50 | = | 1.9 | uM | -5.721246 | MOAD | ic50=1.9uM | L7R9I1,L7R9I1,L7R9I1,L7R9I1 | Core protein,Core protein,Core protein,Core protein | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | 432.395 | 2.6407 | 86.71 | 4 | 29 | 2 | 4 | 0.574651 |
5t2y | 1.94 | 2,017 | 753 | A | 201 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | Q0P9D1 | UDP-N-acetylbacillosamine N-acetyltransferase | CNc1nc(CCc2ccccc2)nc2sc(C(=O)[O-])c(C)c12 | 326.401 | 2.19012 | 77.94 | 5 | 23 | 1 | 6 | 0.777436 |
5t2y | 1.94 | 2,017 | 753 | B | 201 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | Q0P9D1,Q0P9D1 | UDP-N-acetylbacillosamine N-acetyltransferase,UDP-N-acetylbacillosamine N-acetyltransferase | CNc1nc(CCc2ccccc2)nc2sc(C(=O)[O-])c(C)c12 | 326.401 | 2.19012 | 77.94 | 5 | 23 | 1 | 6 | 0.777436 |
5t31 | 2.85 | 2,018 | 6VL | A | 501 | ic50 | = | 515 | nM | -6.288193 | BindingDB | IC50=515nM | P49841 | Glycogen synthase kinase-3 beta | CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21 | 321.424 | 4.1745 | 57.78 | 2 | 24 | 2 | 3 | 0.872372 |
5t31 | 2.85 | 2,018 | 6VL | B | 501 | ic50 | = | 515 | nM | -6.288193 | BindingDB | IC50=515nM | P49841 | Glycogen synthase kinase-3 beta | CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21 | 321.424 | 4.1745 | 57.78 | 2 | 24 | 2 | 3 | 0.872372 |
5t36 | 1.4 | 2,017 | 755 | A | 201 | ic50 | = | 0.043 | uM | -7.366532 | MOAD | ic50=0.043uM | O14684 | Prostaglandin E synthase | CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc1cc(Cl)ccc1C(=O)[O-] | 351.854 | 2.4464 | 81.26 | 5 | 24 | 2 | 4 | 0.853328 |
5t37 | 1.761 | 2,017 | 758 | A | 201 | ic50 | = | 0.241 | uM | -6.617983 | MOAD | ic50=0.241uM | O14684 | Prostaglandin E synthase | CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1 | 334.807 | 2.9777 | 86.88 | 4 | 23 | 3 | 3 | 0.802916 |
5t3n | 2.4 | 2,016 | 75G | A | 503 | kd | = | 9.1 | nM | -8.040959 | MOAD | Kd=9.1nM | Q7KQK0,Q7KQK0 | cAMP-dependent protein kinase regulatory subunit,cAMP-dependent protein kinase regulatory subunit | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([S-])O[C@H]2[C@H]1O | 378.714 | 0.3906 | 134.61 | 1 | 23 | 2 | 11 | 0.407238 |
5t3n | 2.4 | 2,016 | 75G | B | 504 | kd | = | 9.1 | nM | -8.040959 | MOAD | Kd=9.1nM | Q7KQK0,Q7KQK0 | cAMP-dependent protein kinase regulatory subunit,cAMP-dependent protein kinase regulatory subunit | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([S-])O[C@H]2[C@H]1O | 378.714 | 0.3906 | 134.61 | 1 | 23 | 2 | 11 | 0.407238 |
5t3q | 2.0 | 2,016 | 75H | A | 1401 | ki | = | 2.7 | nM | -8.568636 | BindingDB | Ki=2.7nM,IC50=2.7nM | P08581 | Hepatocyte growth factor receptor | COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1 | 556.594 | 5.45882 | 107.61 | 8 | 41 | 2 | 8 | 0.262937 |
5t46 | 1.53 | 2,016 | MGP | A | 301 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P06730 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
5t46 | 1.53 | 2,016 | MGP | C | 301 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P06730,Q04637 | Eukaryotic translation initiation factor 4E,Eukaryotic translation initiation factor 4 gamma 1 | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
5t4b | 1.76 | 2,016 | 75N | A | 810 | ic50 | = | 0.42 | nM | -9.376751 | MOAD | ic50=0.42nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c1nccn21 | 482.572 | 1.37962 | 113.78 | 4 | 36 | 1 | 9 | 0.387325 |
5t4b | 1.76 | 2,016 | 75N | B | 811 | ic50 | = | 0.42 | nM | -9.376751 | MOAD | ic50=0.42nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c1nccn21 | 482.572 | 1.37962 | 113.78 | 4 | 36 | 1 | 9 | 0.387325 |
5t4e | 1.77 | 2,016 | 75L | A | 810 | ic50 | = | 4,376 | nM | -5.358923 | MOAD | ic50=4376.0nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)nc1n2CCCN1Cc1nc(C)c2ccccc2n1 | 498.615 | 1.48892 | 112.61 | 4 | 37 | 1 | 9 | 0.424329 |
5t4e | 1.77 | 2,016 | 75L | B | 811 | ic50 | = | 4,376 | nM | -5.358923 | MOAD | ic50=4376.0nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)nc1n2CCCN1Cc1nc(C)c2ccccc2n1 | 498.615 | 1.48892 | 112.61 | 4 | 37 | 1 | 9 | 0.424329 |
5t4f | 1.9 | 2,016 | 75M | A | 812 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c1nccn21 | 441.519 | 0.99968 | 111.79 | 4 | 33 | 1 | 8 | 0.475052 |
5t4f | 1.9 | 2,016 | 75M | B | 811 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P27487 | Dipeptidyl peptidase 4 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c1nccn21 | 441.519 | 0.99968 | 111.79 | 4 | 33 | 1 | 8 | 0.475052 |
5t4u | 1.5 | 2,017 | 12Q | A | 802 | ic50 | = | 4,800 | nM | -5.318759 | MOAD | ic50=4800.0nM | P55201 | Peregrin | Cn1c(=O)ccc2ccccc21 | 159.188 | 1.5385 | 22 | 0 | 12 | 0 | 2 | 0.571122 |
5t4v | 1.65 | 2,017 | N48 | A | 801 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | P55201 | Peregrin | COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C | 383.429 | 2.528 | 101.19 | 4 | 27 | 1 | 6 | 0.745951 |
5t52 | 1.7 | 2,016 | NGA | A | 303 | kd | = | 0.54 | nM | -9.267606 | MOAD | Kd=0.54nM | P86993 | Lectin | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5t68 | 2.93 | 2,016 | 77V | A | 701 | ic50 | = | 23 | nM | -7.638272 | BindingDB | IC50=23nM,EC50=34nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12 | 320.356 | 3.72542 | 91.66 | 4 | 24 | 3 | 6 | 0.530548 |
5t68 | 2.93 | 2,016 | 77V | B | 701 | ic50 | = | 23 | nM | -7.638272 | BindingDB | IC50=23nM,EC50=34nM | P43405 | Tyrosine-protein kinase SYK | Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12 | 320.356 | 3.72542 | 91.66 | 4 | 24 | 3 | 6 | 0.530548 |
5t72 | 1.3 | 2,017 | 4WA | A | 303 | ki | = | 106 | nM | -6.974694 | BindingDB | Ki=106nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1 | 276.321 | 2.3316 | 110.9 | 3 | 19 | 2 | 5 | 0.662362 |
5t75 | 1.5 | 2,017 | 4WA | A | 302 | ki | = | 106 | nM | -6.974694 | BindingDB | Ki=106nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1 | 276.321 | 2.3316 | 110.9 | 3 | 19 | 2 | 5 | 0.662362 |
5t8e | 2.71 | 2,017 | 77U | A | 1003 | ic50 | = | 0.72 | nM | -9.142668 | BindingDB | IC50=0.720000nM,EC50=0.190000nM | P10275 | Androgen receptor | Cc1c(N2CC[C@H](O)[C@@H]2C)ccc(C#N)c1Cl | 250.729 | 2.4796 | 47.26 | 1 | 17 | 1 | 3 | 0.833079 |
5t8f | 2.91 | 2,017 | 799 | A | 1101 | ki | = | 0.079 | nM | -10.102373 | BindingDB | Ki=0.079nM,IC50=<0.700000nM | O00329 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 | 460.542 | 3.17422 | 118.67 | 5 | 34 | 1 | 9 | 0.488602 |
5t8j | 2.7 | 2,017 | 77T | A | 1002 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM,EC50=0.290000nM | P10275 | Androgen receptor | Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1F | 248.301 | 2.3554 | 47.26 | 1 | 18 | 1 | 3 | 0.829536 |
5t8o | 2.41 | 2,017 | 76Z | A | 705 | ki | = | 0.31 | uM | -6.508638 | MOAD | Ki=0.31uM | Q9WUL6 | Mitogen-activated protein kinase kinase kinase 14 | CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2 | 311.341 | 1.1638 | 90.37 | 1 | 23 | 2 | 5 | 0.773415 |
5t8o | 2.41 | 2,017 | 76Z | B | 704 | ki | = | 0.31 | uM | -6.508638 | MOAD | Ki=0.31uM | Q9WUL6,Q9WUL6 | Mitogen-activated protein kinase kinase kinase 14,Mitogen-activated protein kinase kinase kinase 14 | CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2 | 311.341 | 1.1638 | 90.37 | 1 | 23 | 2 | 5 | 0.773415 |
5t8p | 2.32 | 2,017 | 774 | A | 701 | ki | = | 1.28 | uM | -5.89279 | MOAD | Ki=1.28uM | Q9WUL6 | Mitogen-activated protein kinase kinase kinase 14 | NC(=O)c1ccc2c(n1)-c1sccc1CCO2 | 246.291 | 1.8439 | 65.21 | 1 | 17 | 1 | 4 | 0.834616 |
5t8p | 2.32 | 2,017 | 774 | B | 703 | ki | = | 1.28 | uM | -5.89279 | MOAD | Ki=1.28uM | Q9WUL6,Q9WUL6 | Mitogen-activated protein kinase kinase kinase 14,Mitogen-activated protein kinase kinase kinase 14 | NC(=O)c1ccc2c(n1)-c1sccc1CCO2 | 246.291 | 1.8439 | 65.21 | 1 | 17 | 1 | 4 | 0.834616 |
5t92 | 2.22 | 2,017 | 77W | A | 601 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P03372 | Estrogen receptor | C[C@@]1(c2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1 | 402.445 | 3.6206 | 63.6 | 4 | 30 | 1 | 4 | 0.677353 |
5t92 | 2.22 | 2,017 | 77W | B | 601 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P03372 | Estrogen receptor | C[C@@]1(c2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1 | 402.445 | 3.6206 | 63.6 | 4 | 30 | 1 | 4 | 0.677353 |
5t95 | 1.689 | 2,017 | TYR | A | 302 | ic50 | = | 5.9 | mM | -2.229148 | MOAD | ic50=5.9mM | I1MYY4,I1MYY4 | Prephenate dehydrogenase 1,Prephenate dehydrogenase 1 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
5t95 | 1.689 | 2,017 | TYR | B | 302 | ic50 | = | 5.9 | mM | -2.229148 | MOAD | ic50=5.9mM | I1MYY4,I1MYY4 | Prephenate dehydrogenase 1,Prephenate dehydrogenase 1 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
5t97 | 3.0 | 2,017 | 782 | A | 601 | ic50 | = | 34 | nM | -7.468521 | BindingDB | IC50=34nM | P03372 | Estrogen receptor | CC(C)c1ccc(N2CCc3cc(O)ccc3[C@@]2(C)c2ccc(/C=C/C(=O)[O-])cc2)cc1 | 426.536 | 4.6049 | 63.6 | 5 | 32 | 1 | 4 | 0.605629 |
5t97 | 3.0 | 2,017 | 782 | B | 601 | ic50 | = | 34 | nM | -7.468521 | BindingDB | IC50=34nM | P03372 | Estrogen receptor | CC(C)c1ccc(N2CCc3cc(O)ccc3[C@@]2(C)c2ccc(/C=C/C(=O)[O-])cc2)cc1 | 426.536 | 4.6049 | 63.6 | 5 | 32 | 1 | 4 | 0.605629 |
5t9f | 1.994 | 2,017 | TYR | A | 302 | ic50 | = | 4.7 | mM | -2.327902 | MOAD | ic50=4.7mM | I1MYY4 | Prephenate dehydrogenase 1 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
5t9f | 1.994 | 2,017 | TYR | B | 302 | ic50 | = | 4.7 | mM | -2.327902 | MOAD | ic50=4.7mM | I1MYY4 | Prephenate dehydrogenase 1 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 181.191 | -1.7049 | 88 | 3 | 13 | 2 | 3 | 0.581936 |
5t9u | 2.301 | 2,017 | 7HG | A | 300 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 642.794 | 2.4174 | 155.53 | 5 | 46 | 4 | 9 | 0.3546 |
5t9u | 2.301 | 2,017 | 7HG | B | 300 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 642.794 | 2.4174 | 155.53 | 5 | 46 | 4 | 9 | 0.3546 |
5t9u | 2.301 | 2,017 | 7HG | C | 300 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 642.794 | 2.4174 | 155.53 | 5 | 46 | 4 | 9 | 0.3546 |
5t9u | 2.301 | 2,017 | 7HG | D | 300 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 642.794 | 2.4174 | 155.53 | 5 | 46 | 4 | 9 | 0.3546 |
5t9w | 2.0 | 2,017 | 78E | A | 300 | kd | = | 2,600 | nM | -5.585027 | MOAD | Kd=2600.0nM | P62937 | Peptidyl-prolyl cis-trans isomerase A | CC(C)[C@@H]1NC(=O)CCCC/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC1=O | 554.688 | 2.6756 | 137.07 | 3 | 40 | 4 | 7 | 0.421809 |
5t9z | 1.4 | 2,017 | 78R | A | 300 | kd | = | 64 | nM | -7.19382 | MOAD | Kd=64.0nM | P62937 | Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1CC/C=C/c2cccc(c2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 634.774 | 3.2574 | 146.3 | 4 | 46 | 4 | 8 | 0.375269 |
5ta2 | 1.48 | 2,017 | 78X | A | 300 | kd | = | 11 | nM | -7.958607 | MOAD | Kd=11.0nM | P62937 | Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 648.801 | 3.8184 | 146.3 | 4 | 47 | 4 | 8 | 0.366409 |
5ta4 | 1.5 | 2,017 | 838 | A | 201 | kd | = | 24 | nM | -7.619789 | MOAD | Kd=24.0nM | P62937 | Peptidyl-prolyl cis-trans isomerase A | CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 556.704 | 2.89 | 126.07 | 2 | 40 | 3 | 7 | 0.478439 |
5ta6 | 2.5 | 2,017 | 79D | A | 1000 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P53350 | Serine/threonine-protein kinase PLK1 | CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1 | 556.695 | 2.90678 | 125.43 | 7 | 41 | 3 | 9 | 0.405796 |
5ta8 | 2.6 | 2,017 | 79C | A | 402 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | P53350 | Serine/threonine-protein kinase PLK1 | COc1cc(C(=O)N[C@H]2CC[N@H+](C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 544.627 | 1.9964 | 104.13 | 6 | 39 | 3 | 7 | 0.511223 |
5tb6 | 1.79 | 2,016 | 77X | A | 1201 | kd | = | 1.53 | uM | -5.815309 | MOAD | Kd=1.53uM | Q92793 | CREB-binding protein | CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1 | 255.321 | 2.3714 | 48.99 | 2 | 19 | 1 | 2 | 0.895256 |
5tbe | 2.44 | 2,017 | 78L | A | 401 | kd | = | 4.4 | nM | -8.356547 | MOAD | Kd=4.4nM | Q16539 | Mitogen-activated protein kinase 14 | O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2 | 617.698 | 3.9967 | 100.97 | 8 | 44 | 4 | 6 | 0.239718 |
5tbm | 1.85 | 2,016 | 79A | A | 401 | kd | = | 0.049 | uM | -7.309804 | MOAD | Kd=0.049uM | Q99814 | Endothelial PAS domain-containing protein 1 | CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2 | 383.347 | 3.11798 | 87.39 | 3 | 26 | 1 | 5 | 0.880009 |
5tbp | 2.6 | 2,017 | 7A4 | A | 503 | kd | = | 2,380 | nM | -5.623423 | BindingDB | Kd=2380nM,IC50=2400nM | P19793,P19793,P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1 | 335.398 | 4.4168 | 40.13 | 4 | 25 | 0 | 2 | 0.829791 |
5tbp | 2.6 | 2,017 | 7A4 | A | 501 | kd | = | 2,380 | nM | -5.623423 | BindingDB | Kd=2380nM,IC50=2400nM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1 | 335.398 | 4.4168 | 40.13 | 4 | 25 | 0 | 2 | 0.829791 |
5tbp | 2.6 | 2,017 | 7A4 | A | 502 | kd | = | 2,380 | nM | -5.623423 | BindingDB | Kd=2380nM,IC50=2400nM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1 | 335.398 | 4.4168 | 40.13 | 4 | 25 | 0 | 2 | 0.829791 |
5tbp | 2.6 | 2,017 | 7A4 | B | 501 | kd | = | 2,380 | nM | -5.623423 | BindingDB | Kd=2380nM,IC50=2400nM | P19793,P19793,P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CC(=O)[O-])c2cc(F)ccc2C1=Cc1ccc(C(C)C)cc1 | 335.398 | 4.4168 | 40.13 | 4 | 25 | 0 | 2 | 0.829791 |
5tbp | 2.6 | 2,017 | 7A4 | D | 502 | kd | = | 2,380 | nM | -5.623423 | BindingDB | Kd=2380nM,IC50=2400nM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1 | 335.398 | 4.4168 | 40.13 | 4 | 25 | 0 | 2 | 0.829791 |
5tbp | 2.6 | 2,017 | 7A4 | D | 501 | kd | = | 2,380 | nM | -5.623423 | BindingDB | Kd=2380nM,IC50=2400nM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1 | 335.398 | 4.4168 | 40.13 | 4 | 25 | 0 | 2 | 0.829791 |
5tc0 | 2.24 | 2,017 | 79Y | A | 1100 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | CS(=O)(=O)N1CCO[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1 | 433.515 | 2.1184 | 117.28 | 5 | 29 | 2 | 7 | 0.636473 |
5tc4 | 1.89 | 2,016 | L34 | A | 402 | ic50 | = | 663 | nM | -6.178486 | MOAD | ic50=663.0nM | P13995 | Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial | Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21 | 469.414 | -2.6165 | 216.97 | 7 | 34 | 4 | 11 | 0.328959 |
5tc6 | 1.48 | 2,017 | 7A6 | A | 301 | ki | = | 0.214 | nM | -9.669586 | BindingDB | Ki=0.214nM | Q13126 | S-methyl-5'-thioadenosine phosphorylase | CCCSC[C@H]1[NH2+][C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O | 324.43 | -0.6082 | 124.66 | 5 | 22 | 5 | 6 | 0.467461 |
5tc8 | 1.8 | 2,017 | TDI | A | 301 | kd | = | 0.086 | nM | -10.065502 | BindingDB | Kd=0.086nM,Ki=0.09nM | Q13126 | S-methyl-5'-thioadenosine phosphorylase | CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
5tca | 3.15 | 2,016 | J55 | A | 500 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746,P00746 | Complement factor D,Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
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