Compile Data Set for Download or QSAR

Found 3049 hits with Last Name = 'bull' and Initial = 'a'   

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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM3032 (CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...) Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of EGFR				Proc Natl Acad Sci USA 104: 20523-8 (2007) Checked by Author Article DOI: 10.1073/pnas.0708800104 BindingDB Entry DOI: 10.7270/Q2DB82RH
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50367916 (METHYLTRIENOLONE | Metribolone | R-1881) Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9| Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Progesterone receptor (Homo sapiens (Human))	BDBM50367916 (METHYLTRIENOLONE | Metribolone | R-1881) Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9| Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from progesterone receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50367916 (METHYLTRIENOLONE | Metribolone | R-1881) Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9| Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sc...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50145862 (CHEMBL3765171) Show SMILES Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl |r| Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM21393 (7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...) Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1 Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016737 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-dip...) Show SMILES CCCN(CCC)C1CCc2cccc(OC)c2C1 Show InChI InChI=1S/C17H27NO/c1-4-11-18(12-5-2)15-10-9-14-7-6-8-17(19-3)16(14)13-15/h6-8,15H,4-5,9-13H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2 (Homo sapiens (Human))	BDBM2580 (K252a | methyl (15R,16S,18S)-16-hydroxy-15-methyl-...) Show SMILES COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of CaM-KKbeta				Proc Natl Acad Sci USA 104: 20523-8 (2007) Checked by Author Article DOI: 10.1073/pnas.0708800104 BindingDB Entry DOI: 10.7270/Q2DB82RH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016743 (7-(3-Phenyl-propylamino)-5,6,7,8-tetrahydro-naphth...) Show SMILES Oc1cccc2CCC(Cc12)NCCCc1ccccc1 Show InChI InChI=1S/C19H23NO/c21-19-10-4-9-16-11-12-17(14-18(16)19)20-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM15908 (Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...) Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human JNK1				Proc Natl Acad Sci USA 104: 20523-8 (2007) Checked by Author Article DOI: 10.1073/pnas.0708800104 BindingDB Entry DOI: 10.7270/Q2DB82RH
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50145863 (CHEMBL3764185) Show SMILES Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl |r| Show InChI InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016740 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-met...) Show SMILES COc1cccc2CCC(Cc12)N(C)CCCc1ccccc1 Show InChI InChI=1S/C21H27NO/c1-22(15-7-10-17-8-4-3-5-9-17)19-14-13-18-11-6-12-21(23-2)20(18)16-19/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016745 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-met...) Show SMILES CCCN(C)C1CCc2cccc(OC)c2C1 Show InChI InChI=1S/C15H23NO/c1-4-10-16(2)13-9-8-12-6-5-7-15(17-3)14(12)11-13/h5-7,13H,4,8-11H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016736 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-pro...) Show SMILES CCCNC1CCc2cccc(OC)c2C1 Show InChI InChI=1S/C14H21NO/c1-3-9-15-12-8-7-11-5-4-6-14(16-2)13(11)10-12/h4-6,12,15H,3,7-10H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016738 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(3-...) Show SMILES COc1cccc2CCC(Cc12)NCCCc1ccccc1 Show InChI InChI=1S/C20H25NO/c1-22-20-11-5-10-17-12-13-18(15-19(17)20)21-14-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,18,21H,6,9,12-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 9 (Homo sapiens (Human))	BDBM15908 (Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...) Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human JNK2				Proc Natl Acad Sci USA 104: 20523-8 (2007) Checked by Author Article DOI: 10.1073/pnas.0708800104 BindingDB Entry DOI: 10.7270/Q2DB82RH
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarizat...				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Homo sapiens (Human))	BDBM50445479 (CHEMBL3104859) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C |r,w:38.39,16.16,t:28| Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25-,26+,28-,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarizat...				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM50145860 (CHEMBL3764446) Show SMILES Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl |r| Show InChI InChI=1S/C13H15ClN2O2/c1-8-10(4-3-9(5-15)12(8)14)16-11-6-18-7-13(11,2)17/h3-4,11,16-17H,6-7H2,1-2H3/t11-,13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016744 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(4-...) Show SMILES COc1cccc2CCC(Cc12)NCCCCc1ccccc1 Show InChI InChI=1S/C21H27NO/c1-23-21-12-7-11-18-13-14-19(16-20(18)21)22-15-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,19,22H,5-6,10,13-16H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082611 (3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...) Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C24H39FN6O3S/c1-24(2)15-18-5-3-7-20(21(18)29-16-24)35(33,34)30-19(6-4-12-28-23(26)27)22(32)31-13-9-17(8-11-25)10-14-31/h3,5,7,17,19,29-30H,4,6,8-16H2,1-2H3,(H4,26,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against bovine thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082575 (3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...) Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CC(F)F)CC1 Show InChI InChI=1S/C24H38F2N6O3S/c1-24(2)14-17-5-3-7-19(21(17)30-15-24)36(34,35)31-18(6-4-10-29-23(27)28)22(33)32-11-8-16(9-12-32)13-20(25)26/h3,5,7,16,18,20,30-31H,4,6,8-15H2,1-2H3,(H4,27,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against bovine thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082578 (6-Chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline...) Show SMILES CC1(C)CNc2c(C1)cc(Cl)cc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C24H38ClFN6O3S/c1-24(2)14-17-12-18(25)13-20(21(17)30-15-24)36(34,35)31-19(4-3-9-29-23(27)28)22(33)32-10-6-16(5-8-26)7-11-32/h12-13,16,19,30-31H,3-11,14-15H2,1-2H3,(H4,27,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against bovine thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016741 ((8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-met...) Show SMILES COc1cccc2CCC(Cc12)N(C)CCc1ccccc1 Show InChI InChI=1S/C20H25NO/c1-21(14-13-16-7-4-3-5-8-16)18-12-11-17-9-6-10-20(22-2)19(17)15-18/h3-10,18H,11-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50367916 (METHYLTRIENOLONE | Metribolone | R-1881) Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9| Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	9.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-dexamethasone from glucocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta sci...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003877 (CHEMBL3235361) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003877 (CHEMBL3235361) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016735 ((8-Benzyloxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(...) Show SMILES C(CNC1CCc2cccc(OCc3ccccc3)c2C1)Cc1ccccc1 Show InChI InChI=1S/C26H29NO/c1-3-9-21(10-4-1)13-8-18-27-24-17-16-23-14-7-15-26(25(23)19-24)28-20-22-11-5-2-6-12-22/h1-7,9-12,14-15,24,27H,8,13,16-20H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50082589 (3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...) Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCCl)CC1 Show InChI InChI=1S/C23H37ClN6O3S/c1-16-14-18-4-2-6-20(21(18)28-15-16)34(32,33)29-19(5-3-11-27-23(25)26)22(31)30-12-8-17(7-10-24)9-13-30/h2,4,6,16-17,19,28-29H,3,5,7-15H2,1H3,(H4,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description The compound was evaluated for the inhibitory activity against human thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082579 (6-Chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline...) Show SMILES CC1(C)CNc2c(C1)cc(Cl)cc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CC(F)F)CC1 Show InChI InChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against bovine thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003884 (CHEMBL3235335) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1 Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50006980 ((3-Phenyl-propyl)-(1,2,3,4-tetrahydro-naphthalen-2...) Show SMILES C(CNC1CCc2ccccc2C1)Cc1ccccc1 Show InChI InChI=1S/C19H23N/c1-2-7-16(8-3-1)9-6-14-20-19-13-12-17-10-4-5-11-18(17)15-19/h1-5,7-8,10-11,19-20H,6,9,12-15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003876 (CHEMBL3235360) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1 Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003884 (CHEMBL3235335) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1 Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082583 (Acetic acid 2-{1-[5-guanidino-2-(3-methyl-1,2,3,4-...) Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCOC(C)=O)CC1 Show InChI InChI=1S/C25H40N6O5S/c1-17-15-20-5-3-7-22(23(20)29-16-17)37(34,35)30-21(6-4-11-28-25(26)27)24(33)31-12-8-19(9-13-31)10-14-36-18(2)32/h3,5,7,17,19,21,29-30H,4,6,8-16H2,1-2H3,(H4,26,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against bovine thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003876 (CHEMBL3235360) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1 Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polarization assay				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Myosin light chain kinase, smooth muscle (Homo sapiens (Human))	BDBM2580 (K252a | methyl (15R,16S,18S)-16-hydroxy-15-methyl-...) Show SMILES COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human myosin light chain kinase				Proc Natl Acad Sci USA 104: 20523-8 (2007) Checked by Author Article DOI: 10.1073/pnas.0708800104 BindingDB Entry DOI: 10.7270/Q2DB82RH
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50145861 (CHEMBL3765823) Show SMILES Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl |r| Show InChI InChI=1S/C15H19ClN2O/c1-10-12(7-6-11(9-17)14(10)16)18-13-5-3-4-8-15(13,2)19/h6-7,13,18-19H,3-5,8H2,1-2H3/t13-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scinti...				J Med Chem 59: 750-5 (2016) Article DOI: 10.1021/acs.jmedchem.5b01168 BindingDB Entry DOI: 10.7270/Q2H70HQ9
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003885 (CHEMBL3235336) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2CC2)c1 Show InChI InChI=1S/C25H32N4O2/c1-25(2)11-20-23(22(30)12-25)18-8-9-28(3)14-21(18)29(20)16-6-7-17(24(26)31)19(10-16)27-13-15-4-5-15/h6-7,10,15,27H,4-5,8-9,11-14H2,1-3H3,(H2,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50016742 (CHEMBL26484 | Propyl-(1,2,3,4-tetrahydro-naphthale...) Show SMILES CCCNC1CCc2ccccc2C1 Show InChI InChI=1S/C13H19N/c1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13/h3-6,13-14H,2,7-10H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity at [3H]-8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes				J Med Chem 32: 253-6 (1989) BindingDB Entry DOI: 10.7270/Q2M907NQ
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082589 (3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...) Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCCl)CC1 Show InChI InChI=1S/C23H37ClN6O3S/c1-16-14-18-4-2-6-20(21(18)28-15-16)34(32,33)29-19(5-3-11-27-23(25)26)22(31)30-12-8-17(7-10-24)9-13-30/h2,4,6,16-17,19,28-29H,3,5,7-15H2,1H3,(H4,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Inhibitory activity against bovine thrombin				J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003885 (CHEMBL3235336) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2CC2)c1 Show InChI InChI=1S/C25H32N4O2/c1-25(2)11-20-23(22(30)12-25)18-8-9-28(3)14-21(18)29(20)16-6-7-17(24(26)31)19(10-16)27-13-15-4-5-15/h6-7,10,15,27H,4-5,8-9,11-14H2,1-3H3,(H2,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50229973 ((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...) Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1 Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of GSK3-beta				Proc Natl Acad Sci USA 104: 20523-8 (2007) Checked by Author Article DOI: 10.1073/pnas.0708800104 BindingDB Entry DOI: 10.7270/Q2DB82RH
					More data for this Ligand-Target Pair

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