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 |
|---|---|---|---|---|---|---|
38,382,050 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | NCc1ccsc1 | COc1cc(Nc2nc(NCc3ccsc3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
67,207,045 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC12CC=CC(C1)OC2 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC23CC=CC(C2)OC3)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
199,211,015 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)cc21 | sEH | 0 |
262,052,456 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC=C(Cl)Cl)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
48,969,222 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCc1cccc2cc[nH]c12 | Cc1cc(Br)c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
142,250,359 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCCc1coc2ccccc12 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCCc2coc3ccccc23)nc(NCCS(=O)(=O)c2ccc(Cl)cc2)n1 | HSA | 0 |
57,641,976 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1ccc(C[C@H](Nc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(Nc3c(Cl)nc(C)nc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
69,089,463 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1sc(C)c(CN)c1Br.Cl | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2c(C)sc(C)c2Br)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 0 |
50,987,697 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccsc2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | BRD4 | 0 |
253,487,776 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCC2(CO)CC3C=CC2C3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
156,931,791 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Cl.NCC1Cc2ccccc2NC1=O | CC(CCNc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
282,488,950 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC(O)CS(C)=O)nc(N3CSC[C@H]3C(=O)N[Dy])n2)oc1C | HSA | 0 |
172,237,605 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1ccncn1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccncn4)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
215,724,505 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | C#Cc1cccc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
10,558,653 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | Nc1ccc2c(c1)COC2=O | C=CC[C@H](Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
124,528,656 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1ccc2cc(Br)ccc2c1 | Cc1c(Br)cccc1Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
104,187,242 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | C=CCOCCCN | C=CCOCCCNc1nc(NCC(c2cncn2C)N2CCCC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
120,102,062 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1CC2(CC2)CO1 | COc1ccc(Nc2nc(NCC3CC4(CC4)CO3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
256,318,253 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1cncc(N)c1 | CC(O)(CN)c1ccsc1 | COc1cncc(Nc2nc(NCC(C)(O)c3ccsc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c1 | sEH | 0 |
95,590,377 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
127,194,740 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCc2ncc(Br)s2)nc(NCc2ccccc2N2CCOCC2)n1 | sEH | 0 |
134,632,718 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCCn2cnnn2)nc(Nc2cc(Cl)nnc2Cl)n1 | sEH | 0 |
282,702,497 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.NCCNC(=O)c1ccccc1F | Cn1cc(CNc2nc(NCCNC(=O)c3ccccc3F)nc(N3CSC[C@H]3C(=O)N[Dy])n2)c(=O)[nH]c1=O | sEH | 0 |
58,729,780 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2[nH]ccc12 | NCC1CCC(F)(F)CC1 | Cc1ccc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3cccc4[nH]ccc34)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
134,378,833 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1ncc(Cl)cc1Cl | Cc1cc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
22,071,904 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1ccccc1OCCCCN | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCCCOc3ccccc3OC)nc(Nc3cc(OCC)c(C(=O)N[Dy])cc3Cl)n2)n1 | HSA | 0 |
190,885,332 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Nc1cc[nH]n1 | COC[C@H](CNc1nc(Nc2cc[nH]n2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)OC | BRD4 | 0 |
8,276,235 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cccc2cc[nH]c12 | COc1ccnc(N)c1 | C=CCC[C@@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2cc(OC)ccn2)n1)C(=O)N[Dy] | BRD4 | 0 |
230,630,402 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCC2CCC(F)(F)CC2)nc(NCC2CCCN2c2cccnn2)n1 | sEH | 0 |
132,467,409 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1nncs1 | O=c1[nH]cc(-c2ccc(CNc3nc(Nc4nncs4)nc(N[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2)c(=O)[nH]1 | BRD4 | 0 |
128,581,810 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.NCc1cnc(Cl)s1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3cnc(Cl)s3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | HSA | 0 |
56,819,943 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | NCCc1ncc(Br)s1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCc4ncc(Br)s4)nc(N[C@@H](Cc4ccc(C)cc4)C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
278,638,545 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccccn1 | Nc1ncc(F)cn1 | O=C(Cc1ccc(Nc2nc(NCc3ccccn3)nc(Nc3ncc(F)cn3)n2)cc1)N[Dy] | BRD4 | 0 |
128,048,077 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1ncco1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCC=C(Cl)Cl)nc(Nc2ncco2)n1 | HSA | 0 |
64,281,581 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | C#Cc1ccc(N)cc1 | CC12CCC(CN)(C1)OC2.Cl | C#Cc1ccc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
291,005,024 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1cc(N)ccc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Cl)c(C(=O)OC)c2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
24,586,121 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCOCC(F)F | Cl.NCCCNC(=O)C1CCC1 | CCc1cccc(Nc2nc(NCCCNC(=O)C3CCC3)nc(NCCOCC(F)F)n2)c1C(=O)N[Dy] | sEH | 0 |
57,180,125 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1c(CN)n[nH]c1=O | Cl.Cl.Cn1cncc1CN | Cc1ccc(C[C@H](Nc2nc(NCc3cncn3C)nc(NCc3n[nH]c(=O)n3C)n2)C(=O)N[Dy])cc1 | sEH | 0 |
170,565,177 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCCN3CCCS3(=O)=O)nc(NCC3(OCCO)CCS(=O)(=O)C3)n2)c1Cl | BRD4 | 0 |
241,781,764 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccncc2[N+](=O)[O-])nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
237,176,765 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC(=O)NC1CCCC1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(NCCC(=O)NC2CCCC2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
289,433,118 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NC/C=C/Br)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
220,301,477 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | COC1(CN)CCC1 | COCc1ccc(Nc2nc(NCC3(OC)CCC3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
61,720,051 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCC1CCC2CC2C1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCC3CC3C2)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1 | HSA | 0 |
84,862,309 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3cccc(CN4CCCCC4)c3)n2)CCOC1 | HSA | 0 |
218,022,402 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | NCCOc1cccnc1 | CCOc1cc(Nc2nc(NCCOc3cccnc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ccn1 | BRD4 | 0 |
165,659,757 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1cc(CO)ccn1 | CC(CNc1nc(Nc2cc(CO)ccn2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
92,999,407 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3nc(C)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cc1CN1CCOCC1 | HSA | 0 |
25,414,735 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1cc(N)cc(Cl)c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cc1cc(Cl)cc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
228,404,856 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COc1cnc(N)nc1 | COc1cnc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)nc1 | BRD4 | 0 |
257,520,604 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1ccccc1-c1csc(N)n1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3nc(-c4ccccc4C)cs3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c(C)s1 | HSA | 0 |
107,955,259 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Nc1cc(O)ccn1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(O)ccn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 0 |
22,416,889 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCCc1ccno1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CCOc1cc(Nc2nc(NCCc3ccno3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
113,755,078 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cncn4C)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)sc2c1 | HSA | 0 |
169,291,315 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cl.NCc1cscc1C(F)(F)F | Cc1cnc(Cl)nc1Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
110,455,040 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cc1cc(Cl)nc(Cl)c1N | Cc1cnc(Cl)nc1Nc1nc(Nc2c(C)cc(Cl)nc2Cl)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
223,373,205 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NCC1CCCCC(F)(F)C1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CC1 | BRD4 | 0 |
220,920,872 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3cncc(C(=O)N[Dy])n3)nc(Nc3cc(Br)ccc3CO)n2)c1 | sEH | 0 |
237,273,509 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)ccn1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(Cl)ccn3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(Cl)n1 | sEH | 0 |
62,390,151 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1cnc(N)cn1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3cnc(OC)cn3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
187,694,964 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)C(C)(C)O1 | BRD4 | 0 |
74,262,043 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | COc1c(N)cccc1F | COC(=O)c1cc(Nc2nc(Nc3cccc(F)c3OC)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1C | HSA | 0 |
24,340,172 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(N)ncc1Cl | Cl.Cl.NCCc1nccn1C(F)F | CCc1cccc(Nc2nc(NCCc3nccn3C(F)F)nc(Nc3cc(C)c(Cl)cn3)n2)c1C(=O)N[Dy] | sEH | 0 |
186,742,654 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)nc1C(C)C | HSA | 0 |
43,414,802 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1ccc(N2CCOCC2)cc1 | Cc1c(N)cccc1F | CSc1ncc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cccc(F)c3C)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
262,388,037 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(C[C@@H]1CCCN1c1nc(Nc2ccc(F)nc2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)N[Dy] | BRD4 | 0 |
210,277,364 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CC(=O)c1ccc(N)c(F)c1 | C=C(C)COCCNc1nc(Nc2ccc(C(C)=O)cc2F)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
196,876,005 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCCC2SCCS2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
54,967,103 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cc1nc(CN)sc1C | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cc3n(n2)CCCO3)nc(NCc2nc(C)c(C)s2)n1 | sEH | 0 |
100,831,186 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.NCCN1CCCS1(=O)=O | O=C1NC(=O)[C@H](CCCNc2nc(NCCN3CCCS3(=O)=O)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)N1 | HSA | 0 |
235,211,494 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2ncoc2c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])C1CN(c2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3ccc4ncoc4c3)n2)C1 | HSA | 0 |
205,888,076 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(Nc2nccc(=O)[nH]2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | sEH | 0 |
51,135,602 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnc(Cl)cn3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)[nH]1 | sEH | 0 |
199,863,636 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
33,460,329 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | NCCN1CCC2(C1)OCCO2 | Cl.Cl.NCCCN1CCNC(=O)C1 | COc1cc(Nc2nc(NCCCN3CCNC(=O)C3)nc(NCCN3CCC4(C3)OCCO4)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
52,205,439 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccnc1Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cccnc3Cl)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
168,944,869 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | CC1(F)CCN(CCNc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)C1 | HSA | 0 |
229,164,288 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | NCC1CCN(c2ccncc2)CC1 | Cc1cc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
193,250,047 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCc1cccs1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3cccs3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1C | HSA | 0 |
14,980,300 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)n2)C1C(=O)N[Dy] | HSA | 0 |
198,894,812 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
79,213,302 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCCC2SCCS2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
230,242,130 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc(O)c(C)c2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | sEH | 0 |
195,632,107 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCCNC(=O)c3ccno3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)C(C)O1 | HSA | 0 |
41,994,363 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCCN1C(=O)CCC1=O | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
114,563,404 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | COc1cc2nc(Cl)nc(N)c2cc1OC | COC(=O)c1cc(Nc2nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ccc1C | HSA | 0 |
210,072,215 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | sEH | 0 |
79,683,994 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCC(=O)N3CCN(C)CC3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)n1 | HSA | 0 |
189,773,229 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1ncnc(=O)[nH]1 | COC(=O)c1scnc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | BRD4 | 0 |
157,261,082 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1n[nH]c(N)c1C | Cc1cc(Nc2nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])nc(Nc3[nH]nc(C)c3C)n2)on1 | sEH | 0 |
131,030,679 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cnc(Cl)nc2OC)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
47,393,517 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cl.Cl.NCC#Cc1cccnc1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC#Cc2cccnc2)nc(NCC(F)(F)C(N)=O)n1 | BRD4 | 0 |
38,803,141 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CC12CCC(CN)(C1)OC2.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nnc3ncccn23)nc(NCC23CCC(C)(CO2)C3)n1 | HSA | 0 |
76,180,628 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])C1(Nc2nc(Nc3ccccc3-c3nnn[nH]3)nc(Nc3cccnc3[N+](=O)[O-])n2)CC1 | sEH | 0 |
139,333,622 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4ccc5ncoc5c4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)sc2c1 | sEH | 0 |
4,821,915 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | CC1CC(CN)C(C)O1 | C#CC[C@H](Nc1nc(NCC2CC(C)OC2C)nc(NCC2(c3ccncc3)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
202,377,327 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.NCCOCC(F)F | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCCOCC(F)F)nc(NCc2ccccn2)n1 | BRD4 | 0 |
178,734,837 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1ncc(F)cn1 | CC(CNc1nc(Nc2ncc(F)cn2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1)S(N)(=O)=O | BRD4 | 0 |
179,576,646 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | BRD4 | 0 |
244,941,358 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cc2cccnc2c2ncccc12 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc3cccnc3c3ncccc23)n1)N[Dy] | HSA | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.