id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
47,224,447 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | NCC1CN2CCN1CC2 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2CN3CCN2CC3)nc(Nc2cc(C)c(Cl)nn2)n1 | HSA | 1 |
34,268,405 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4cc(OC)ccc4C(=O)N[Dy])n3)sc2c1 | sEH | 1 |
92,005,852 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
17,685,042 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | Nc1ccc2nccnc2c1 | COc1cc2c(cc1CNc1nc(Nc3ccc4nccnc4c3)nc(NC(CC(C)C)C(=O)N[Dy])n1)OCO2 | BRD4 | 1 |
164,295,438 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
69,530,335 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(CC5COC(=O)N5)cc4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)ccc2[nH]1 | HSA | 1 |
155,605,069 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
158,443,657 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
191,816,964 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Nc1n[nH]c2cc(Cl)ccc12 | CC(O)CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | BRD4 | 1 |
53,443,819 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CC(CN)S(N)(=O)=O.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC(C)S(N)(=O)=O)n2)c1C | HSA | 1 |
83,201,414 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Nc1ncc[nH]c1=O | Cc1cccc2oc(CCNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ncc[nH]c4=O)n3)nc12 | sEH | 1 |
266,128,502 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | COc1ncc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1C(F)(F)F | sEH | 1 |
17,697,717 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COc1ccc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,659,404 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1ccc(Br)c(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3ccc(Br)c(F)n3)n2)CC1 | sEH | 1 |
82,571,021 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nnc3Cl)n2)nc1 | sEH | 1 |
104,378,233 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
72,093,246 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | COc1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,710,524 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccnc3[N+](=O)[O-])n2)cc1Br | sEH | 1 |
19,064,685 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)NCc1ccncc1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(OC(C)(C)C)C(Nc1nc(NCC(=O)NCc2ccncc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,144,520 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ccc(F)c(Cl)c1 | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
285,147,813 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CC(CN)S(C)=O | CC(CNc1nc(NCc2c(F)cccc2N2CCCC2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
143,999,686 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COC(=O)c1ccsc1N | COC(=O)c1cncc(Nc2nc(Nc3sccc3C(=O)OC)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1 | HSA | 1 |
19,137,459 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOC1CCS(=O)(=O)C1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)[nH]n1 | BRD4 | 1 |
7,825,355 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1nccnc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | C=CCC[C@@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nccnc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 1 |
245,763,998 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)s1 | sEH | 1 |
54,768,304 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1cnc(CN)s1 | COc1cncc(Nc2nc(NCc3ncc(C)s3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1 | HSA | 1 |
89,994,754 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | HSA | 1 |
214,037,494 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc[nH]n1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc[nH]n2)n1 | HSA | 1 |
290,818,939 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2nnc3ncccn23)nc(Nc2cnc(Br)cn2)n1 | HSA | 1 |
82,130,213 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCc1noc(C2CCOCC2)n1 | Cc1cnc(Cl)cc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,770,128 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC1C=CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3C=CCC3)nc(Nc3ncc([N+](=O)[O-])s3)n2)CC1 | sEH | 1 |
207,404,323 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Nc1cn[nH]c1 | Cc1ccc2cccc(Nc3nc(Nc4cn[nH]c4)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)c2n1 | HSA | 1 |
17,577,819 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC(CCN)CC1=O | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCCC4CC(=O)N(C)C4)nc(NC(CC(C)C)C(=O)N[Dy])n3)nc12 | BRD4 | 1 |
263,055,689 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc(=O)n(C)c1=O | sEH | 1 |
229,745,733 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
167,338,089 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3ccc4c(c3)CNC4=O)n2)c1 | BRD4 | 1 |
213,937,841 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(O)c(CNc2nc(NCc3cncc(F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n1 | sEH | 1 |
121,390,739 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
74,343,480 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1nnc(CCCN)s1.Cl | COc1ccc(CNc2nc(NCCCc3nnc(C)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
83,045,963 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | COc1cc(Nc2nc(NCc3cn([C@@H]4COC[C@H]4OC)nn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
31,988,881 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1ccc(N)nn1 | Cl.Cl.NCc1ccc2scnc2c1 | COc1cc(Nc2nc(NCc3ccc4scnc4c3)nc(Nc3ccc(C)nn3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
82,675,526 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3ncc(Cl)c(Cl)n3)n2)CC1 | sEH | 1 |
83,204,546 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
125,634,757 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(Oc5ccc(Cl)cc5Cl)c(C)c4)nc(N[C@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
249,617,197 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC3(O)CCC3SCC)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)o1 | HSA | 1 |
267,409,265 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cc(Br)cc3cccnc23)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1)N[Dy] | sEH | 1 |
74,761,185 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4noc(C5CCOCC5)n4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
73,428,358 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(Cl)nc2C)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
82,349,087 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
124,250,432 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)sc1C | sEH | 1 |
20,965,314 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.Cl.Cn1cncc1CN | CCCCC(Nc1nc(NCc2cncn2C)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
68,933,503 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cncc(N)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COc1cncc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)c1 | HSA | 1 |
257,430,961 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CS(=O)CCCCN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCCS(C)=O)nc(N[C@H](CC(=O)N[Dy])c4ccc(Cl)cc4)n3)ccc2[nH]1 | HSA | 1 |
135,878,677 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
83,862,035 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3nccc4cccnc34)n2)CC1 | sEH | 1 |
163,444,583 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
130,902,986 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 1 |
18,446,325 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Br)cn1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cnc(Br)cn2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
182,967,127 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | HSA | 1 |
159,174,286 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1c[nH]c(C(=O)OC)c1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2c(C(=O)OC)c[nH]c2C(=O)OC)n1 | HSA | 1 |
191,315,707 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCc3cnc4n3CCOC4)n2)c(F)c1 | HSA | 1 |
116,690,079 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CCOc1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
44,613,617 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccnc2)cs1 | Cl.Cl.NCC=Cc1cccnc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC=Cc2cccnc2)nc(Nc2nc(-c3cccnc3)cs2)n1)C(=O)N[Dy] | sEH | 1 |
82,983,911 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1ncnc2[nH]ncc12 | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncnc4[nH]ncc34)n2)cc1OC | sEH | 1 |
147,682,812 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCN3CCCS3(=O)=O)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
192,456,004 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
24,506,802 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NC1CCC(=O)CC1 | NCc1nc2ccccc2s1 | CCc1cccc(Nc2nc(NCc3nc4ccccc4s3)nc(NC3CCC(=O)CC3)n2)c1C(=O)N[Dy] | BRD4 | 1 |
14,064,262 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | CCOCCCN | CCOCCCNc1nc(Nc2cccc3cnccc23)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
21,641,494 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CCCCC(Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 1 |
266,958,905 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COC1(CN)CCC1 | COC1(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CCC1 | sEH | 1 |
74,279,641 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1cnc(-c2ccccc2)s1 | COC(=O)c1cncc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
197,693,327 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)[nH]c1=O | sEH | 1 |
264,758,030 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(=O)Nc1cccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | sEH | 1 |
82,379,969 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
91,641,694 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCSCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
190,007,551 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1cn[nH]c1 | Cc1nc(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)ccc1[N+](=O)[O-] | HSA | 1 |
123,298,325 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCCOc1cccnc1 | COC(=O)c1cncc(Nc2nc(NCCOc3cccnc3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | sEH | 1 |
17,445,654 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOCCCN | Cc1ccc(CN)c(Cl)n1 | C=CCOCCCNc1nc(NCc2ccc(C)nc2Cl)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,427,003 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1cccnc1NC(=O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
119,890,964 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cl.NCC1(c2ccncc2)CC1 | CC(CNc1nc(NCC2(c3ccncc3)CC2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
83,540,732 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(F)(F)CC3)nc(NCC3(OCCO)CCC3)n2)CC1 | sEH | 1 |
50,603,417 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | sEH | 1 |
82,429,922 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC3=NC(=O)CS3)n2)c1 | sEH | 1 |
222,068,062 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1cocn1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cocn2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
17,107,547 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)OCC(Nc1nc(NCCC2CSC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | sEH | 1 |
75,128,493 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4nc(Cl)ccc4Cl)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)cc12 | BRD4 | 1 |
82,908,584 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | NCC1CCC(F)(F)CC1 | CCOC(=O)c1csc(Nc2nc(NCC3CCC(F)(F)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
273,132,278 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCC2CSC2)nc(NCCS(=O)(=O)Nc2ccccc2)n1)N[Dy] | sEH | 1 |
17,919,307 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(C)CC(Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1)C(=O)N[Dy] | HSA | 1 |
168,248,677 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)ccc1F | HSA | 1 |
81,834,473 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | COC(=O)c1nc(N)sc1Br | CCOc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(C(=O)OC)c(Br)s3)n1)OC(C)C2 | sEH | 1 |
47,925,185 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncco4)nc(Nc4cc(C(=O)N[Dy])c(Br)cc4C)n3)ccc2[nH]1 | sEH | 1 |
279,955,027 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)sc1C | HSA | 1 |
207,490,168 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)N1CCCC1 | HSA | 1 |
82,287,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2Cc3ccccc3C2)n1 | sEH | 1 |
81,726,128 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCc1noc2ccc(F)cc12 | C=CCSCCNc1nc(NCc2noc3ccc(F)cc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
123,760,180 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1cc(=O)c(O)co1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cc(=O)c(O)co2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
115,150,558 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCC2CCOC2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | HSA | 1 |
91,456,216 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | HSA | 1 |
82,616,246 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)CC1 | sEH | 1 |
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