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 |
|---|---|---|---|---|---|---|
107,082,450 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1ncccc1C=O | CSC1(CNc2nc(Nc3ncccc3C=O)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
259,615,242 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CSc1ccc(CN)cc1C#N.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CSc1ccc(CNc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1C#N | BRD4 | 0 |
138,068,143 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCc3c[nH]c4ccccc34)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)CCC1 | HSA | 0 |
202,855,344 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1cc(Cl)nnc1Cl | COC(CNc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2cc(Cl)nnc2Cl)n1)CC(N)=O | BRD4 | 0 |
54,131,479 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | NCC12CC=CC(C1)OC2 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 0 |
262,807,348 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1cc(F)ccc1Nc1nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 0 |
184,169,608 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)nc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)[C@H](O)C2)[nH]1 | HSA | 0 |
99,510,443 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3cc(C)c(Cl)cn3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
96,298,318 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | CC(O)(CN)c1ccsc1 | Cc1csc(Nc2nc(NCC(C)(O)c3ccsc3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)n1 | HSA | 0 |
217,777,793 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | sEH | 0 |
2,300,108 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCON(C)C(=O)CN.Cl | C=CCSCCN | C#CC[C@@](C)(Nc1nc(NCCSCC=C)nc(NCC(=O)N(C)OCC)n1)C(=O)N[Dy] | sEH | 0 |
117,983,222 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Cn1c(N)cc(=O)n(C)c1=O | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
161,222,174 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2ncccc2CO)n1 | sEH | 0 |
287,081,420 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCC(F)(F)CC3CC3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
99,425,931 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCc3cnc(OC)cn3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
135,245,070 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1n[nH]c2c(F)c(F)ccc12 | CN1CCN(CCNc2nc(Nc3c(Br)cccc3C(=O)N[Dy])nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)CC1 | BRD4 | 0 |
14,963,283 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(C)(C)OC(=O)N1CCN(c2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCc3ccc(O)c4ncccc34)n2)C1C(=O)N[Dy] | BRD4 | 0 |
70,923,881 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CCOC(=O)c1cnc(N)cn1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCOC(=O)c1cnc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
261,492,899 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1ncnc(=O)[nH]1 | CC(=O)c1ccc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c(F)c1 | sEH | 0 |
182,271,927 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cncc(Br)c4C)nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)n3)sc2c1 | BRD4 | 0 |
242,801,748 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc([N+](=O)[O-])cn1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)CC(C)O1 | BRD4 | 0 |
48,941,078 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccnc1[N+](=O)[O-] | NCc1cccnc1OC(F)F | Cc1cc(Br)c(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cccnc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | sEH | 0 |
271,934,555 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3cnoc3C3CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)ccc1F | sEH | 0 |
196,276,708 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | CN1CC(CCN)CC1=O | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | HSA | 0 |
80,886,527 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cn1c(CN)n[nH]c1=O | COc1ccc(Nc2nc(NCc3n[nH]c(=O)n3C)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1OC | sEH | 0 |
45,528,867 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(Nc2cc(Cl)ncn2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | BRD4 | 0 |
64,168,915 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc(CN2CCCCC2)c1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
144,853,178 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3nc(F)cc(F)n3)n2)c1Cl | sEH | 0 |
182,079,312 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CN(C)C1(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)CCSC1 | BRD4 | 0 |
154,884,773 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | COc1c(N)ncnc1Cl | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ncnc(Cl)c2OC)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
35,140,890 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1cccc(F)c1CN | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCc3c(F)cccc3OC)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
97,645,523 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc3c(ccn3C)c2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
118,506,277 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1)c1ccccc1F | HSA | 0 |
136,959,702 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | BRD4 | 0 |
28,343,699 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cc1cc(Cl)nnc1N | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cccc(NC(C)=O)n2)nc(Nc2nnc(Cl)cc2C)n1 | sEH | 0 |
37,242,405 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1scnc1N | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3ncsc3C(=O)OC)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)cs1 | BRD4 | 0 |
177,494,960 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(Nc2ccccc2-c2nnn[nH]2)nc(Nc2n[nH]c3ncccc23)n1 | sEH | 0 |
63,125,322 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cnccn1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cnccn3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
134,877,312 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 0 |
202,109,826 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)CCN1 | BRD4 | 0 |
7,438,256 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)nc1Cl | Nc1[nH]c(=O)ncc1F | C=CCC(Nc1nc(Nc2ccc(Cl)nc2Cl)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | sEH | 0 |
179,665,730 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2cc3ccccc3cc2C(=O)N[Dy])nc(Nc2cccc3cnccc23)n1 | sEH | 0 |
34,958,084 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CCN(CCCN)S(C)(=O)=O | COc1ccc(N)nc1 | CCN(CCCNc1nc(Nc2ccc(OC)cn2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
186,652,972 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3cnc(Cl)cc3C)n2)n1 | HSA | 0 |
30,419,602 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1ccc(F)c([N+](=O)[O-])c1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2cccnc2[N+](=O)[O-])n1 | HSA | 0 |
37,810,705 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1SCCS1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCCC2SCCS2)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | HSA | 0 |
244,428,434 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Nc1cc(-c2ccccc2)[nH]n1 | Cc1ccc(F)c(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | sEH | 0 |
82,467,795 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCCC(=O)NC2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCCN1CCOCC1 | BRD4 | 0 |
61,170,207 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccccc2CN2CCN(C)CC2)n1 | BRD4 | 0 |
227,998,402 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cn1ccc(N)n1 | COc1nc(Cl)ncc1Nc1nc(Nc2ccn(C)n2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
122,853,425 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC(CN)N1CCC1 | CC(CNc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1)N1CCC1 | sEH | 0 |
51,040,459 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | C=CCSCCN | C=CCSCCNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | HSA | 0 |
114,410,783 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1cccc(N2CCOCC2)c1 | CC(=O)c1ccc(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c(F)c1 | sEH | 0 |
271,539,388 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(OC)c(N)c1 | COc1ccc(Cl)c(Nc2nc(Nc3cc(OC)ccc3OC)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | HSA | 0 |
128,801,158 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1[nH]c(=O)ncc1F | COc1cc(F)ccc1Nc1nc(Nc2[nH]c(=O)ncc2F)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
228,087,112 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | NCCc1ccncc1F | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCc4ccncc4F)nc(Nc4nc5ncc(CNc6ccc(C(=O)N[Dy])cc6)nc5c(=O)[nH]4)n3)n2)cc1 | HSA | 0 |
75,180,712 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | C#Cc1cccc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(NC3(C(=O)N[Dy])CC3)n2)c1 | HSA | 0 |
212,482,118 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cccc(F)c3C(=O)N[Dy])nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)sc1C | sEH | 0 |
256,957,701 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc(O)cn1 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(Nc3ccc(O)cn3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
280,128,663 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1cc(-c2ccccc2)[nH]n1 | CCn1cc2cc(Nc3nc(Nc4cc(-c5ccccc5)[nH]n4)nc(N4CCC[C@H]4C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
229,685,381 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(Cl)cn2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
104,238,484 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2(O)CCSC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 0 |
280,992,953 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2ccccc2-c2nnn[nH]2)n1 | sEH | 0 |
109,447,208 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2nc3ccccc3o2)n1 | sEH | 0 |
267,905,858 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1cncnc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cncnc2)nc(Nc2cccc3[nH]ccc23)n1)N[Dy] | sEH | 0 |
110,576,723 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC(F)(F)C(F)(F)F)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
142,159,883 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.Cl.NCc1cn[nH]c1 | Cn1nnc(CNc2nc(NCc3cn[nH]c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c1C(F)F | sEH | 0 |
153,958,845 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1cc(C)c(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(Nc3c(I)cccc3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
84,200,720 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCCCCS(C)=O)nc(NCc3cccc(C(=O)N[Dy])c3)n2)cc(Cl)n1 | sEH | 0 |
128,680,738 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC(CCN)S(C)=O | CCS(=O)(=O)N1CC(CNc2nc(NCCC(C)S(C)=O)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)C1 | HSA | 0 |
149,548,556 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1ccncc1[N+](=O)[O-] | COc1cncc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c1 | sEH | 0 |
262,458,271 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(N4CCC[C@H]4CC(=O)N[Dy])n3)cc12 | HSA | 0 |
239,208,148 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCCNC(N)=O | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCCNC(N)=O)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)s1 | HSA | 0 |
240,621,626 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCC1C=CCC1 | O=C(CNc1nc(NCC2C=CCC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)N[Dy] | sEH | 0 |
9,005,614 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cnc(N)cn1 | COc1ccc(OC)c(N)c1 | C=CC[C@@H](Nc1nc(Nc2cnc(OC)cn2)nc(Nc2cc(OC)ccc2OC)n1)C(=O)N[Dy] | HSA | 0 |
103,824,676 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCCc4c(C)[nH][nH]c4=O)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
144,519,199 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2ccccc2C#N)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
249,948,003 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCC(=O)Nc3nccs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cn1 | BRD4 | 0 |
170,562,888 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n1)CC2 | BRD4 | 0 |
129,580,827 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)C1 | BRD4 | 0 |
145,435,076 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])nc(NC2CCC(=O)CC2)n1 | sEH | 0 |
92,716,185 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1n[nH]c2c(F)c(F)ccc12 | CCOC(CNc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
219,280,021 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COc1cnc(Nc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)nc1 | HSA | 0 |
51,503,130 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1nc(Cl)ncc1N | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2cnc(Cl)nc2OC)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
172,154,959 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(NC(C)=O)n2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
289,995,280 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc[nH]c1=O | COC(=O)c1cncc(Nc2nc(NCc3ccc[nH]c3=O)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
243,634,104 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCCc1ccncc1F | Cn1cc(CNc2nc(NCCc3ccncc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cn1 | BRD4 | 0 |
275,829,505 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1cscc1Nc1nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
266,353,495 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3nnc4n3CCOCC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)sc1C | HSA | 0 |
92,097,460 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COc1ccncc1CN | COc1ccncc1CNc1nc(NCCC2CCCC2(F)F)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
262,074,656 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1cc(Cl)nnc1Cl | O=C(C[C@@H]1CCCN1c1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cc(Cl)nnc2Cl)n1)N[Dy] | sEH | 0 |
76,417,966 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1ncccc1C=O | CN1CCN(C(=O)CNc2nc(Nc3ncccc3C=O)nc(NC3(C(=O)N[Dy])CCC3)n2)CC1 | HSA | 0 |
284,496,405 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Cn1nccc1N | CN(CCNc1nc(Nc2ccnn2C)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)C1CCOCC1 | BRD4 | 0 |
197,187,037 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccc(C(F)(F)F)cc4C(=O)N[Dy])nc(Nc4ncnc5c4ncn5C4CCCCO4)n3)c2cc1OC | HSA | 0 |
27,935,641 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | N#Cc1c(N)sc2c1CCCC2 | Nc1cc(=O)[nH]c(=S)[nH]1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3sc4c(c3C#N)CCCC4)n2)c1 | HSA | 0 |
86,693,067 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(CCNc1nc(NCCn2cnnn2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)Nc1ccncc1 | BRD4 | 0 |
204,404,997 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1nccc(Cl)n1 | O=C(N[Dy])c1cc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3nccc(Cl)n3)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
48,347,628 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCC(=O)Nc3ncccc3C)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
74,415,793 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | NCC(c1cccs1)N1CCOCC1 | Cc1c(Br)cncc1CNc1nc(NCC(c2cccs2)N2CCOCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
284,498,622 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCc1cnc(-c2ccccc2)s1 | CN1C(=O)Cc2cc(CNc3nc(NCc4cnc(-c5ccccc5)s4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
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