Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'balani' and Initial = 'sk'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aurora kinase A (Mus musculus (mouse))	BDBM50277545 (4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...) Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11| Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Aurora kinase A (Mus musculus (mouse))	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Mus musculus (mouse))	BDBM50277545 (4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...) Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11| Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2278 (3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Aurora kinase A (Mus musculus (mouse))	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of mouse recombinant Aurora A kinase expressed in insect Sf9 cells by radioactive flashplate assay				Proc Natl Acad Sci USA 104: 4106-11 (2007) Article DOI: 10.1073/pnas.0608798104 BindingDB Entry DOI: 10.7270/Q25B03CS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM50277545 (4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...) Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11| Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair				3D Structure (docked)
Aurora kinase A (Mus musculus (mouse))	BDBM50097413 (CHEMBL3586473) Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10| Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2284 (5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxamid...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 Show InChI InChI=1S/C15H11ClN2OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50097413 (CHEMBL3586473) Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10| Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2287 (5-chloro-N-methyl-3-(phenylsulfanyl)-1H-indole-2-c...) Show SMILES CNC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 Show InChI InChI=1S/C16H13ClN2OS/c1-18-16(20)14-15(21-11-5-3-2-4-6-11)12-9-10(17)7-8-13(12)19-14/h2-9,19H,1H3,(H,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2288 (3-(benzenesulfinyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O2S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)21(20)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Aurora kinase A (Mus musculus (mouse))	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Mus musculus (mouse))	BDBM50097414 (CHEMBL3586468) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4ccccc4F)c4cc(Cl)ccc4-c3n2)cc1 |t:13| Show InChI InChI=1S/C25H16ClFN4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13H,12H2,(H,32,33)(H,29,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of Aurora A Thr288 autophosphorylation in human HeLa cells after 1 hr				Proc Natl Acad Sci USA 104: 4106-11 (2007) Article DOI: 10.1073/pnas.0608798104 BindingDB Entry DOI: 10.7270/Q25B03CS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM1317 (3-[[(4,7-Dichlorobenzoxazol-2-yl)-methyl]amino]-5-...) Show SMILES CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C Show InChI InChI=1S/C16H15Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2279 (2-[(benzenesulfinyl)methyl]-3-(phenylsulfanyl)-1H-...) Show SMILES O=S(Cc1[nH]c2ccccc2c1Sc1ccccc1)c1ccccc1 Show InChI InChI=1S/C21H17NOS2/c23-25(17-11-5-2-6-12-17)15-20-21(24-16-9-3-1-4-10-16)18-13-7-8-14-19(18)22-20/h1-14,22H,15H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C] (Human immunodeficiency virus type 1)	BDBM2278 (3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186007 ((E)-hept-2-enyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1...) Show SMILES CCCC\C=C\COC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:15| Show InChI InChI=1S/C19H23N3O5/c1-3-4-5-6-7-12-27-18(23)16-13(2)20-19(24)21-17(16)14-8-10-15(11-9-14)22(25)26/h6-11,16-17H,3-5,12H2,1-2H3,(H,21,24)/b7-6+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM1434 (11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...) Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12 Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2280 (2-[(benzenesulfinyl)methyl]-5-chloro-3-(phenylsulf...) Show SMILES Clc1ccc2[nH]c(CS(=O)c3ccccc3)c(Sc3ccccc3)c2c1 Show InChI InChI=1S/C21H16ClNOS2/c22-15-11-12-19-18(13-15)21(25-16-7-3-1-4-8-16)20(23-19)14-26(24)17-9-5-2-6-10-17/h1-13,23H,14H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K690N]/[588-1147,K690N] (Human immunodeficiency virus type 1)	BDBM2278 (3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxami...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186041 ((trans)-4-ethylcyclohexyl 6-methyl-4-(4-nitropheny...) Show SMILES CC[C@H]1CC[C@@H](CC1)OC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |wU:2.1,wD:5.8,c:17,(12.61,-3.74,;11.28,-2.97,;9.95,-3.72,;9.93,-5.26,;8.6,-6.02,;7.28,-5.24,;7.28,-3.71,;8.62,-2.95,;5.95,-6,;4.62,-5.23,;4.62,-3.68,;3.27,-6,;1.93,-5.23,;.6,-5.99,;.6,-7.54,;-.74,-8.34,;1.93,-8.3,;3.26,-7.55,;4.58,-8.36,;1.94,-3.67,;3.27,-2.9,;3.26,-1.35,;1.94,-.59,;.61,-1.36,;.62,-2.91,;1.94,.94,;3.27,1.71,;.61,1.72,)| Show InChI InChI=1S/C20H25N3O5/c1-3-13-4-10-16(11-5-13)28-19(24)17-12(2)21-20(25)22-18(17)14-6-8-15(9-7-14)23(26)27/h6-9,13,16-18H,3-5,10-11H2,1-2H3,(H,22,25)/t13-,16-,17?,18?	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (Homo sapiens (Human))	BDBM50097413 (CHEMBL3586473) Show SMILES COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(cc3)C(O)=O)nc2-c2ccc(Cl)cc12 |t:10| Show InChI InChI=1S/C26H18ClFN4O3/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2283 (5Cl3PhS-2IndolCONH2 inhibitor 9b | methyl 5-chloro...) Show SMILES COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 Show InChI InChI=1S/C16H12ClNO2S/c1-20-16(19)14-15(21-11-5-3-2-4-6-11)12-9-10(17)7-8-13(12)18-14/h2-9,18H,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50097414 (CHEMBL3586468) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4ccccc4F)c4cc(Cl)ccc4-c3n2)cc1 |t:13| Show InChI InChI=1S/C25H16ClFN4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13H,12H2,(H,32,33)(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Aurora kinase B (Mus musculus)	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	172	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of mouse recombinant Aurora B kinase expressed in insect Sf9 cells by radioactive flashplate assay				Proc Natl Acad Sci USA 104: 4106-11 (2007) Article DOI: 10.1073/pnas.0608798104 BindingDB Entry DOI: 10.7270/Q25B03CS
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50185996 (CHEMBL426323 | cyclohex-2-enyl 6-methyl-4-(4-nitro...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCC=C1)c1ccc(cc1)[N+]([O-])=O |c:16,t:1| Show InChI InChI=1S/C18H19N3O5/c1-11-15(17(22)26-14-5-3-2-4-6-14)16(20-18(23)19-11)12-7-9-13(10-8-12)21(24)25/h3,5,7-10,14-16H,2,4,6H2,1H3,(H,20,23)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186030 ((S)-cyclopentyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1...) Show SMILES CC1=NC(=O)N[C@H](C1C(=O)OC1CCCC1)c1ccc(cc1)[N+]([O-])=O |t:1| Show InChI InChI=1S/C17H19N3O5/c1-10-14(16(21)25-13-4-2-3-5-13)15(19-17(22)18-10)11-6-8-12(9-7-11)20(23)24/h6-9,13-15H,2-5H2,1H3,(H,19,22)/t14?,15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186031 (CHEMBL211864 | cyclopentyl 6-methyl-4-(4-nitrophen...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCC1)c1ccc(cc1)[N+]([O-])=O |t:1| Show InChI InChI=1S/C17H19N3O5/c1-10-14(16(21)25-13-4-2-3-5-13)15(19-17(22)18-10)11-6-8-12(9-7-11)20(23)24/h6-9,13-15H,2-5H2,1H3,(H,19,22)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186028 ((E)-hex-2-enyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,...) Show SMILES CCC\C=C\COC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:14| Show InChI InChI=1S/C18H21N3O5/c1-3-4-5-6-11-26-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(24)25/h5-10,15-16H,3-4,11H2,1-2H3,(H,20,23)/b6-5+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM1868 ((+)-(5S)-4,5,6,7-tetrahydro-9-chloro 5-methyl-6-(3...) Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |r,wD:1.0,(.71,2.51,;-.83,2.51,;-1.5,3.9,;-3,4.24,;-4.21,3.28,;-4.21,1.74,;-3,.78,;-1.5,1.12,;-.41,.03,;1.13,.03,;2.22,-1.06,;1.82,-2.54,;3.7,-1.46,;-5.54,.97,;-6.88,1.74,;-8.21,.97,;-6.88,3.28,;-5.54,4.05,;-5.08,5.61,;-3.54,5.68,;-2.7,6.97,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	311	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1 (Homo sapiens (Human))	BDBM31093 (4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...) Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13| Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (Homo sapiens (Human))	BDBM50277545 (4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...) Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11| Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States. Curated by ChEMBL					Assay Description Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)				ACS Med Chem Lett 6: 630-4 (2015) Article DOI: 10.1021/ml500409n BindingDB Entry DOI: 10.7270/Q2WS8W1V
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186035 (CHEMBL437303 | cyclohexyl 6-methyl-4-(4-nitropheny...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCCC1)c1ccc(cc1)[N+]([O-])=O |t:1| Show InChI InChI=1S/C18H21N3O5/c1-11-15(17(22)26-14-5-3-2-4-6-14)16(20-18(23)19-11)12-7-9-13(10-8-12)21(24)25/h7-10,14-16H,2-6H2,1H3,(H,20,23)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K690N]/[588-1147,K690N] (Human immunodeficiency virus type 1)	BDBM1317 (3-[[(4,7-Dichlorobenzoxazol-2-yl)-methyl]amino]-5-...) Show SMILES CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C Show InChI InChI=1S/C16H15Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	545	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186009 ((S)-cyclopentyl 6-methyl-2-oxo-4-(4-(trifluorometh...) Show SMILES CC1=NC(=O)N[C@H](C1C(=O)OC1CCCC1)c1ccc(cc1)C(F)(F)F |t:1| Show InChI InChI=1S/C18H19F3N2O3/c1-10-14(16(24)26-13-4-2-3-5-13)15(23-17(25)22-10)11-6-8-12(9-7-11)18(19,20)21/h6-9,13-15H,2-5H2,1H3,(H,23,25)/t14?,15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186034 ((E)-pent-2-enyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1...) Show SMILES CC\C=C\COC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:13| Show InChI InChI=1S/C17H19N3O5/c1-3-4-5-10-25-16(21)14-11(2)18-17(22)19-15(14)12-6-8-13(9-7-12)20(23)24/h4-9,14-15H,3,10H2,1-2H3,(H,19,22)/b5-4+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186032 ((E)-but-2-enyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,...) Show SMILES C\C=C\COC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:12| Show InChI InChI=1S/C16H17N3O5/c1-3-4-9-24-15(20)13-10(2)17-16(21)18-14(13)11-5-7-12(8-6-11)19(22)23/h3-8,13-14H,9H2,1-2H3,(H,18,21)/b4-3+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186019 ((Z)-pent-2-enyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1...) Show SMILES CC\C=C/COC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:13| Show InChI InChI=1S/C17H19N3O5/c1-3-4-5-10-25-16(21)14-11(2)18-17(22)19-15(14)12-6-8-13(9-7-12)20(23)24/h4-9,14-15H,3,10H2,1-2H3,(H,19,22)/b5-4-	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM2286 (5Cl3PhS-2IndolCONH2 inhibitor 12 | N-methyl-3-(phe...) Show SMILES CNC(=O)c1[nH]c2ccccc2c1Sc1ccccc1 Show InChI InChI=1S/C16H14N2OS/c1-17-16(19)14-15(20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)18-14/h2-10,18H,1H3,(H,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	746	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186010 (CHEMBL211656 | cyclopentyl 6-methyl-2-oxo-4-(4-(tr...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCC1)c1ccc(cc1)C(F)(F)F |t:1| Show InChI InChI=1S/C18H19F3N2O3/c1-10-14(16(24)26-13-4-2-3-5-13)15(23-17(25)22-10)11-6-8-12(9-7-11)18(19,20)21/h6-9,13-15H,2-5H2,1H3,(H,23,25)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186014 (CHEMBL208649 | cyclopentyl 4-(4-chlorophenyl)-6-me...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCC1)c1ccc(Cl)cc1 |t:1| Show InChI InChI=1S/C17H19ClN2O3/c1-10-14(16(21)23-13-4-2-3-5-13)15(20-17(22)19-10)11-6-8-12(18)9-7-11/h6-9,13-15H,2-5H2,1H3,(H,20,22)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186002 (CHEMBL211182 | cyclopentyl 4-(4-bromophenyl)-6-met...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCC1)c1ccc(Br)cc1 |t:1| Show InChI InChI=1S/C17H19BrN2O3/c1-10-14(16(21)23-13-4-2-3-5-13)15(20-17(22)19-10)11-6-8-12(18)9-7-11/h6-9,13-15H,2-5H2,1H3,(H,20,22)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C] (Human immunodeficiency virus type 1)	BDBM2284 (5-chloro-3-(phenylsulfanyl)-1H-indole-2-carboxamid...) Show SMILES NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 Show InChI InChI=1S/C15H11ClN2OS/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)20-10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.04E+3	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186029 (CHEMBL212361 | cyclopentyl 6-methyl-2-oxo-4-(4-(tr...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCC1)c1ccc(OC(F)(F)F)cc1 |t:1| Show InChI InChI=1S/C18H19F3N2O4/c1-10-14(16(24)26-12-4-2-3-5-12)15(23-17(25)22-10)11-6-8-13(9-7-11)27-18(19,20)21/h6-9,12,14-15H,2-5H2,1H3,(H,23,25)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186036 (2-(ethylthio)ethyl 6-methyl-4-(4-nitrophenyl)-2-ox...) Show SMILES CCSCCOC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:13| Show InChI InChI=1S/C16H19N3O5S/c1-3-25-9-8-24-15(20)13-10(2)17-16(21)18-14(13)11-4-6-12(7-5-11)19(22)23/h4-7,13-14H,3,8-9H2,1-2H3,(H,18,21)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186001 (CHEMBL436931 | cycloheptyl 6-methyl-4-(4-nitrophen...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCCCCC1)c1ccc(cc1)[N+]([O-])=O |t:1| Show InChI InChI=1S/C19H23N3O5/c1-12-16(18(23)27-15-6-4-2-3-5-7-15)17(21-19(24)20-12)13-8-10-14(11-9-13)22(25)26/h8-11,15-17H,2-7H2,1H3,(H,21,24)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Long-chain fatty acid transport protein 4 (Homo sapiens (Human))	BDBM50186017 (CHEMBL211547 | cyclobutyl 6-methyl-4-(4-nitropheny...) Show SMILES CC1=NC(=O)NC(C1C(=O)OC1CCC1)c1ccc(cc1)[N+]([O-])=O |t:1| Show InChI InChI=1S/C16H17N3O5/c1-9-13(15(20)24-12-3-2-4-12)14(18-16(21)17-9)10-5-7-11(8-6-10)19(22)23/h5-8,12-14H,2-4H2,1H3,(H,18,21)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells				Bioorg Med Chem Lett 16: 3504-9 (2006) Article DOI: 10.1016/j.bmcl.2006.03.102 BindingDB Entry DOI: 10.7270/Q2K9373C
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027]/[588-1147] (Human immunodeficiency virus type 1)	BDBM1437 (5-methoxyindole-2-carboxylic acid [N -[3-(aminoeth...) Show SMILES CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(OC)ccc2[nH]1 Show InChI InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.32E+3	n/a	n/a	n/a	n/a	8.2	n/a
Merck Research Laboratories					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 36: 1291-4 (1993) Article DOI: 10.1021/jm00061a022 BindingDB Entry DOI: 10.7270/Q2RV0KWR
					More data for this Ligand-Target Pair

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