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 |
|---|---|---|---|---|---|---|
195,458,515 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)n1 | HSA | 1 |
256,739,773 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | N#Cc1cccnc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | N#Cc1cccnc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | HSA | 1 |
18,039,660 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Nc1ccc2c(c1)COC2=O | CC(C)CC(Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
82,682,210 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc5nsnc5c4)n3)nc12 | sEH | 1 |
82,012,103 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CS(C)(=O)=O)CCOCC3)n2)n1 | sEH | 1 |
135,032,472 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
18,217,821 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1coc2ccccc12 | Cl.NCc1cc(F)c(Cl)cc1F | CC(C)CC(Nc1nc(NCCc2coc3ccccc23)nc(NCc2cc(F)c(Cl)cc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
74,524,773 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | CN1CC(CCN)CC1=O | Cc1ncccc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
289,823,292 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCc1ccon1 | CC(=O)SCCNc1nc(NCc2ccon2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
82,217,612 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
53,885,942 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1 | sEH | 1 |
100,759,817 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC(C)(CN)CCC#N | Cn1nnc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1C(F)F | sEH | 1 |
218,832,228 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)nc1C | BRD4 | 1 |
82,271,663 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC3(C2)CC3(F)F)n1 | sEH | 1 |
61,179,084 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC1(CN)CCC2(CC1)OCCO2 | CNC(=O)c1ccc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
13,404,315 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(CN)oc2ccc(F)cc12.Cl | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
149,066,789 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 1 |
81,855,929 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CN1CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)CC1=O | sEH | 1 |
46,014,249 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)cc1OC | BRD4 | 1 |
17,014,682 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc2ncccn12 | Cl.Cl.NCCCN1CCNC(=O)C1 | CC(C)(C)OCC(Nc1nc(NCCCN2CCNC(=O)C2)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | sEH | 1 |
82,258,322 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(F)CCCCC3)n2)c1 | sEH | 1 |
87,054,216 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H](Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cccc3cnccc23)n1)C1CCCCC1 | BRD4 | 1 |
212,059,757 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc(F)c4C#N)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
249,201,002 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2cc(=O)c(O)co2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)N[Dy] | sEH | 1 |
59,486,662 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 1 |
83,654,681 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc4nsnc4c3)nc(Nc3cc(Cl)cnc3Cl)n2)CC1 | sEH | 1 |
130,990,344 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cc(N)ccc1O | COc1ccc(CNc2nc(Nc3ccc(O)c(C)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c(C)c1OC | BRD4 | 1 |
261,143,142 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCCC1CCOC1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCCC3CCOC3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c(C)n1 | BRD4 | 1 |
107,258,773 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCc2nccn2-c2ccccc2)n1 | HSA | 1 |
123,404,426 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)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](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 1 |
138,186,286 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1ccc(Cn2ccnc2)cc1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(F)cn2)n1 | HSA | 1 |
95,656,922 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc5cccnc5c5ncccc45)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
17,603,531 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 1 |
1,599,898 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CC(CC(N)=O)CO1 | C#CC[C@@H](Nc1nc(NCc2cncc(F)c2)nc(NCC2CC(CC(N)=O)CO2)n1)C(=O)N[Dy] | HSA | 1 |
83,558,921 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCCC2CSC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)C(=O)N1CCCC1 | sEH | 1 |
267,394,966 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1nc2cc(Br)ccn2n1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2nc3cc(Br)ccn3n2)n1)N[Dy] | HSA | 1 |
271,831,988 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | NCc1sncc1Br | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2sncc2Br)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)N[Dy] | sEH | 1 |
173,671,368 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cl.Cn1cc(N)ccc1=O | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(=O)n(C)c4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)cc12 | BRD4 | 1 |
6,604,832 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC(Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NCc2ccc3[nH]c(C)cc3c2)n1)C(=O)N[Dy] | sEH | 1 |
167,211,937 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)[nH]n1 | HSA | 1 |
28,832,618 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN(C)C(CN)c1ccco1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NCC(c2ccco2)N(C)C)n1 | sEH | 1 |
227,299,726 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.Cl.NCc1cncc(F)c1 | Cn1ccnc1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | HSA | 1 |
207,474,098 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4cc(-c5ccccc5)[nH]n4)n3)c2O)c1 | sEH | 1 |
226,689,124 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC12CCC(CNc3nc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)(C1)OC2 | HSA | 1 |
82,533,161 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1cccc2ncccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccnc3)nc(Nc3cccc4ncccc34)n2)CC1 | sEH | 1 |
267,555,596 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
18,353,042 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc(=O)[nH]cc1Br | CC(C)CC(Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc(=O)[nH]cc2Br)n1)C(=O)N[Dy] | sEH | 1 |
82,279,004 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCOC3)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
167,218,914 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1 | BRD4 | 1 |
64,628,036 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(C)nc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc(C)nc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
282,055,012 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5nccnc5c4)nc(N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
95,883,728 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | C=CCOCCCNc1nc(NCC(O)c2ccc(Cl)s2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
147,977,602 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
81,889,586 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ncc[nH]c1=O | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc[nH]c3=O)n2)ccc1F | sEH | 1 |
6,910,027 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ncc1Cl | Cc1[nH][nH]c(=O)c1CCN | C=CCC(Nc1nc(NCCc2c(C)[nH][nH]c2=O)nc(Nc2cc(C)c(Cl)cn2)n1)C(=O)N[Dy] | HSA | 1 |
214,119,867 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3Cc4ccccc4C3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
74,961,645 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,436,384 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3cc(O)ccn3)n2)CC1 | sEH | 1 |
82,770,701 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | NCc1nccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nccs3)nc(Nc3ncc([N+](=O)[O-])s3)n2)CC1 | sEH | 1 |
62,354,451 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Nc1ccc(F)c(C(F)(F)F)c1 | COc1cc2c(cc1CNc1nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n1)OCO2 | BRD4 | 1 |
103,313,379 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)c(Cl)c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
81,798,491 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | COC(=O)c1sccc1N | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccsc2C(=O)OC)n1 | sEH | 1 |
81,983,771 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cl.NCc1noc2ccc(F)cc12 | COc1ccc(OC)c(Nc2nc(NCc3noc4ccc(F)cc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
57,503,424 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Cl)c(F)c(Cl)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
5,316,210 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Cc1sc(CN)nc1C(C)C | C#CC[C@H](Nc1nc(NCc2nc(C(C)C)c(C)s2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
291,024,064 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCSCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
66,956,198 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(C)c1Cl | sEH | 1 |
82,497,890 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)nc2c1CCCC2 | sEH | 1 |
17,599,578 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cl.NCC1CC2(C1)CC2(F)F | CNC(=O)c1ccc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
149,520,951 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cn1c(N)cc(=O)n(C)c1=O | COc1ccc(Nc2nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)nc(Nc3cc(=O)n(C)c(=O)n3C)n2)cc1OC | BRD4 | 1 |
195,132,115 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.NCCNC(N)=O | CCOC(=O)c1ncccc1Nc1nc(NCCNC(N)=O)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | HSA | 1 |
109,143,221 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COC(=O)c1scnc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 1 |
82,964,369 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1sc(C)c(CN)c1Br.Cl | CNC(=O)c1ccc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
168,072,290 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cncc(OC)n2)n1 | sEH | 1 |
263,067,473 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc3ccccc3n2)n1)N[Dy] | sEH | 1 |
284,852,949 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccc[n+]([O-])c2)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | BRD4 | 1 |
277,783,979 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ncc(F)cn2)n1)N[Dy] | sEH | 1 |
38,629,174 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1nnn[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
82,037,210 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3cncc(Br)c3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
115,507,307 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)CC1 | sEH | 1 |
274,583,835 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(C)(C)c1ocnc1CN.Cl | Nc1ccc2c(c1)CNC2=O | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
102,239,846 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | sEH | 1 |
81,724,415 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | COC(=O)c1sccc1N | C=CCOCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccsc2C(=O)OC)n1 | sEH | 1 |
284,603,235 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cc1sc(CN)nc1C(C)C | COc1cc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
165,259,371 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ccc1=O | BRD4 | 1 |
83,222,219 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1ccc(Br)c(F)n1 | Cc1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)cn1 | sEH | 1 |
82,526,687 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | C=CCSCCN | C=CCSCCNc1nc(NCc2ccccc2N2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
54,615,501 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.NCCC(=O)NCc1ccccc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC(=O)NCc2ccccc2)nc(NCc2cccnc2N(C)C)n1 | BRD4 | 1 |
18,706,788 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COC(=O)c1ccc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
188,005,257 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1ccc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(NCc3cnc(-c4ccccc4)s3)n2)cc1 | BRD4 | 1 |
270,546,151 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Nc1nc2c(Br)cccc2s1 | Cc1cc(Cl)cc(Nc2nc(Nc3nc4c(Br)cccc4s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 1 |
207,227,233 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(COC)cc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
201,341,595 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1)NC1CCC1 | BRD4 | 1 |
111,191,331 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCCC3OCCC3(C)C)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1OC | BRD4 | 1 |
206,328,715 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3cnccc3C)n2)o1 | HSA | 1 |
83,422,703 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NCCc3ncc(Br)s3)n2)CC1 | sEH | 1 |
82,549,193 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cl.NCCN1CCCS1(=O)=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3c4ccccc4nc4ccccc34)n2)CC1 | sEH | 1 |
81,876,764 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cc([N+](=O)[O-])c(Cl)cc1N | CNC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cc3C)n2)cc1F | sEH | 1 |
285,326,544 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc4ncoc4c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
83,015,798 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC3(COC)CCCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
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