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 |
|---|---|---|---|---|---|---|
274,637,236 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CCC(CC)(CN)OC | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCC(CC)(CNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1)OC | HSA | 0 |
285,019,557 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2nc3ccccc3o2)nc(NCC2CN3CCN2CC3)n1 | BRD4 | 0 |
18,575,478 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 0 |
142,345,602 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Nc1nc(Cl)c2cn[nH]c2n1 | N#Cc1cncnc1Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
280,389,302 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(C)nn3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)s1 | sEH | 0 |
122,244,601 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Nc1ccc2c(c1)OCO2 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3ccc4c(c3)OCO4)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)nn1 | HSA | 0 |
200,833,140 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1ccncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)ccn1 | BRD4 | 0 |
87,168,810 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cc1c(Br)cncc1CN.Cl.Cl | CC(=O)Nc1cccc(Nc2nc(NCc3cncc(Br)c3C)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
194,095,058 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1ccnc(Cl)c1 | CNC(=O)COCCNc1nc(Nc2ccnc(Cl)c2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | sEH | 0 |
11,485,373 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCCCF | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCCCCF)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1 | sEH | 0 |
225,000,571 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
126,309,043 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2cnccn2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)c1ccsc1 | HSA | 0 |
259,415,992 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CCOc1cc(N)ccn1 | COc1cccc(N)n1 | CCOc1cc(Nc2nc(Nc3cccc(OC)n3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)ccn1 | HSA | 0 |
219,426,790 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1ccncc1[N+](=O)[O-] | Cc1ncccc1Nc1nc(Nc2cnc(Cl)cc2C(=O)N[Dy])nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 0 |
130,814,855 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC3CC(C)OC3C)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c(CO)c1 | sEH | 0 |
273,744,929 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1cnc(CN)cn1.Cl.Cl | Cc1nc(N)ccc1Cl | COc1cnc(CNc2nc(Nc3ccc(Cl)c(C)n3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cn1 | sEH | 0 |
218,279,862 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1cc(O)cc(C)c1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
156,036,703 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | CC(C)(CN)CCS(C)(=O)=O.Cl | COc1cc(F)c(Cl)cc1Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | HSA | 0 |
11,204,782 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CS(=O)(=O)c1ccc(N)cc1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | HSA | 0 |
248,655,231 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.NCc1cc2ccccc2[nH]c1=O | COc1ccc(CNc2nc(NCc3cc4ccccc4[nH]c3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(C)c1OC | BRD4 | 0 |
75,136,588 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Nc1ncc[nH]c1=O | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2ncc[nH]c2=O)n1 | HSA | 0 |
252,310,925 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1 | sEH | 0 |
180,915,841 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(F)(F)CNc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
234,073,053 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(N2CCOCC2)c(F)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCN(c2nc(NCCc3ncc(Br)s3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)C1 | BRD4 | 0 |
191,227,449 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)oc1C | BRD4 | 0 |
111,392,626 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1c(F)cccc1F | COc1ccc(Nc2nc(Nc3c(F)cccc3F)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cn1 | HSA | 0 |
9,413,785 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1c(N)cccc1F | CN1CC(CN)CC1=O | C=CC[C@@H](Nc1nc(NCC2CC(=O)N(C)C2)nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | HSA | 0 |
78,815,598 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(NC3(C(=O)N[Dy])CCCCC3)n2)n(C(C)C)n1 | BRD4 | 0 |
202,066,135 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ccc2[nH]ncc2c1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cnsc2)nc(Nc2ccc3[nH]ncc3c2)n1 | HSA | 0 |
92,611,627 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | C=CCNC(=O)CNc1nc(Nc2nc(OC)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
112,557,568 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3nc(C)cc(C)n3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c(Cl)c1 | HSA | 0 |
132,076,003 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COc1cc2c(cc1CNc1nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OCO2 | HSA | 0 |
131,104,738 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc(Nc2nc(Nc3ccsc3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)n(C(C)C)n1 | HSA | 0 |
152,540,669 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | NCCc1ncc(Br)s1 | C=CCSCCNc1nc(NCCc2ncc(Br)s2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
78,753,207 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c1Cl | BRD4 | 0 |
113,693,318 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1ccc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1Br | sEH | 0 |
39,822,016 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCCOc1cccc(F)c1 | Nc1cncc(F)c1 | COc1cccc(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3cncc(F)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
212,902,078 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1sc(CCNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
210,146,521 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1cccc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)c1 | HSA | 0 |
88,489,896 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | COc1cc(Nc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
48,296,441 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)cc(F)c1 | Nc1cc2cccnc2c2ncccc12 | Cc1cc(F)cc(Nc2nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | sEH | 0 |
86,249,284 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.NCc1cccc2cc[nH]c12 | COC(=O)c1ccc(Nc2nc(NCc3cccc4cc[nH]c34)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1OC | HSA | 0 |
72,050,388 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1ncnc(Cl)c1Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ncnc(Cl)c2Cl)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
198,923,747 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c(C)o1 | sEH | 0 |
145,197,617 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Nc1nc(Cl)c2cc[nH]c2n1 | COc1ncc(Nc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
138,315,661 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3nc(F)cc(F)n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)C(C)(C)O1 | HSA | 0 |
42,975,997 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CSc1ncc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
223,244,885 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3cccc4cnccc34)n2)n1 | sEH | 0 |
9,191,575 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCN1CCS(=O)CC1 | Cl.NCc1cc(C(F)(F)F)co1 | C=CC[C@@H](Nc1nc(NCCN2CCS(=O)CC2)nc(NCc2cc(C(F)(F)F)co2)n1)C(=O)N[Dy] | HSA | 0 |
40,528,580 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cc1ccc(CN)c(Cl)n1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCC2CCC(OC)CC2)nc(NCc2ccc(C)nc2Cl)n1 | sEH | 0 |
282,995,969 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2ccccn2)nc(N2CSC[C@H]2C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 0 |
77,498,741 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCCN(C)C3CCOCC3)nc(NC3(C(=O)N[Dy])CCCC3)n2)c(Cl)n1 | sEH | 0 |
11,785,059 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1ccc(F)c(N)c1 | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3cc(C)ccc3F)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
60,212,320 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cnc(N)cn1 | Cl.NCCC1CC2(CCC2)CO1 | COc1cnc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)cn1 | HSA | 0 |
27,134,117 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Nc1nc[nH]n1 | COC(=O)CC(Nc1nc(Nc2nc[nH]n2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | sEH | 0 |
93,265,375 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCc2nc3ccccc3o2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
244,852,144 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1nc2ccc(Cl)cc2o1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2nc3ccc(Cl)cc3o2)n1)N[Dy] | HSA | 0 |
188,898,448 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1ccc2c(c1)C(=O)CCC2 | Cc1ccncc1Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
6,660,994 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCON(CC)C(=O)CN.Cl | Nc1ncc(Cl)c(Cl)n1 | C=CCC(Nc1nc(NCC(=O)N(CC)OCC)nc(Nc2ncc(Cl)c(Cl)n2)n1)C(=O)N[Dy] | HSA | 0 |
186,682,815 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc(O)cc(C)c1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | BRD4 | 0 |
93,751,502 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC(C)(F)F)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
17,959,864 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.NCC1CC(CC(N)=O)CO1 | CC(C)CC(Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(NCC2CC(CC(N)=O)CO2)n1)C(=O)N[Dy] | HSA | 0 |
8,264,070 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cl.Cl.NCCc1nccn1C(F)F | C=CCC[C@@H](Nc1nc(NCCc2nccn2C(F)F)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
216,967,151 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Nc1cc[nH]c(=O)c1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3cccnc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
27,370,867 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN(C)C(=O)C1CCC(CN)O1.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCC3CCC(C(=O)N(C)C)O3)n2)c1 | HSA | 0 |
91,910,317 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1ccc2cccc(Nc3nc(Nc4n[nH]c5c4CN(C(=O)OC(C)(C)C)C5(C)C)nc(N[C@@H](Cc4cc(F)c(F)c(F)c4)C(=O)N[Dy])n3)c2n1 | HSA | 0 |
218,398,796 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)nc1 | sEH | 0 |
252,925,693 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1cc(Cl)ncn1 | CNC(=O)c1ccc(Nc2nc(Nc3cc(Cl)ncn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cc1F | HSA | 0 |
21,329,122 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCn1cnnn1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCn3cnnn3)nc(NC(CCCC)C(=O)N[Dy])n2)CC1 | HSA | 0 |
45,634,853 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc3cn[nH]c3c2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 0 |
107,917,684 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Nc1ccccc1-c1nnn[nH]1 | CC(O)(CNc1nc(Nc2ccccc2-c2nnn[nH]2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)CN1CCOCC1 | HSA | 0 |
264,297,833 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCc3ccc[nH]c3=O)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)s1 | sEH | 0 |
268,067,380 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CC(CNc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)S(N)(=O)=O | HSA | 0 |
295,031,565 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1ccc2c(c1)COC2=O | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
34,553,702 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCNC(=O)c1cccnc1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCNC(=O)c3cccnc3)nc(NCc3nc(C)ccc3OC)n2)c1 | sEH | 0 |
63,399,339 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(CN)C1CCOC1 | Cl.Nc1ccc(O)cc1Cl | COC(CNc1nc(Nc2ccc(O)cc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)C1CCOC1 | BRD4 | 0 |
189,509,768 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ncco1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ncco3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)c(C(F)(F)F)c1 | sEH | 0 |
208,740,883 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2cc[nH]c(=O)c2)n1 | HSA | 0 |
246,551,094 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cccc(Br)c3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)o1 | BRD4 | 0 |
6,614,339 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(F)CCN(CCN)C1.Cl.Cl | COC(=O)Cc1nc(N)sc1C | C=CCC(Nc1nc(NCCN2CCC(C)(F)C2)nc(Nc2nc(CC(=O)OC)c(C)s2)n1)C(=O)N[Dy] | sEH | 0 |
189,485,608 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3cccnc3[N+](=O)[O-])n2)c(C(F)(F)F)c1 | HSA | 0 |
40,770,278 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCN2CCS(=O)CC2)nc(NCC(=O)Nc2nccs2)n1 | sEH | 0 |
66,482,754 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCC(F)(F)C1CC1 | CC(=O)c1ccc(Nc2nc(NCC(F)(F)C3CC3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(F)c1 | BRD4 | 0 |
50,218,892 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | NCc1cccc(C(F)(F)F)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c1 | sEH | 0 |
196,854,416 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | Cl.NCC1CCCC1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCC2CCCC2)nc(NCC23CC=CC(C2)OC3)n1 | sEH | 0 |
14,925,428 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCCC1CCOC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCC2CCOC2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
266,028,326 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COC(=O)c1occc1Nc1nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
285,605,021 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CNC(=O)C(O)CNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
44,567,757 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCCCN1CCNC(=O)C1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
205,955,703 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1 | BRD4 | 0 |
1,258,302 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cl.NCCc1ccno1 | C#CC[C@@H](Nc1nc(NCCc2ccno2)nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)n1)C(=O)N[Dy] | BRD4 | 0 |
287,304,131 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCCCN3CCCC3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1 | sEH | 0 |
272,838,412 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(NCC=Cc2cccnc2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
185,662,290 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.Nc1cc(O)ccn1 | Cc1sc(C)c(CNc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3cc(O)ccn3)n2)c1Br | BRD4 | 0 |
95,227,602 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | Cc1nncn1CCCNc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
198,257,247 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)C1 | BRD4 | 0 |
237,503,668 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | C#CCOc1ccc(CN)cc1.Cl | COc1ccccc1-c1nnc(N)s1 | C#CCOc1ccc(CNc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3nnc(-c4ccccc4OC)s3)n2)cc1 | HSA | 0 |
76,224,749 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | NCc1nc2ccccc2s1 | O=C(N[Dy])C1(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)CC1 | sEH | 0 |
144,754,296 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)CC1=O | BRD4 | 0 |
142,323,746 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | N#CC1=C(N)CCC1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NC2=C(C#N)CCC2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
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