Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'inoguchi' and Initial = 'k'   

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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157445 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157461 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H37Cl2N3O4/c1-7-21-10-11-22(15-27(21)37(18-19(2)3)31(41)32(4,5)6)24(30(39)40)14-20-8-12-23(13-9-20)36-29(38)28-25(33)16-35-17-26(28)34/h8-13,15-17,19,24H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157458 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H37Cl2N3O5/c1-7-42-27-13-10-21(15-26(27)37(18-19(2)3)31(41)32(4,5)6)23(30(39)40)14-20-8-11-22(12-9-20)36-29(38)28-24(33)16-35-17-25(28)34/h8-13,15-17,19,23H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157446 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C31H32Cl2F3N3O4/c1-17(2)16-39(29(43)30(3,4)5)22-12-19(11-20(13-22)31(34,35)36)23(28(41)42)10-18-6-8-21(9-7-18)38-27(40)26-24(32)14-37-15-25(26)33/h6-9,11-15,17,23H,10,16H2,1-5H3,(H,38,40)(H,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157464 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H39Cl2N3O5/c1-7-14-43-28-13-10-22(16-27(28)38(19-20(2)3)32(42)33(4,5)6)24(31(40)41)15-21-8-11-23(12-9-21)37-30(39)29-25(34)17-36-18-26(29)35/h8-13,16-18,20,24H,7,14-15,19H2,1-6H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157470 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1OC(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H39Cl2N3O5/c1-19(2)18-38(32(42)33(5,6)7)27-15-22(10-13-28(27)43-20(3)4)24(31(40)41)14-21-8-11-23(12-9-21)37-30(39)29-25(34)16-36-17-26(29)35/h8-13,15-17,19-20,24H,14,18H2,1-7H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157475 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES COc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C31H35Cl2N3O5/c1-18(2)17-36(30(40)31(3,4)5)25-14-20(9-12-26(25)41-6)22(29(38)39)13-19-7-10-21(11-8-19)35-28(37)27-23(32)15-34-16-24(27)33/h7-12,14-16,18,22H,13,17H2,1-6H3,(H,35,37)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]testosterone from androgen receptor in Sprague-Dawley rat prostate gland after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157447 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES COc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H36Cl2N2O5/c1-19(2)18-36(31(40)32(3,4)5)26-17-21(12-15-27(26)41-6)23(30(38)39)16-20-10-13-22(14-11-20)35-29(37)28-24(33)8-7-9-25(28)34/h7-15,17,19,23H,16,18H2,1-6H3,(H,35,37)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]testosterone from Sprague-Dawley rat AR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157459 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O5/c1-7-42-28-16-13-22(18-27(28)37(19-20(2)3)32(41)33(4,5)6)24(31(39)40)17-21-11-14-23(15-12-21)36-30(38)29-25(34)9-8-10-26(29)35/h8-16,18,20,24H,7,17,19H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157469 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES COCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O6/c1-20(2)18-37(32(41)33(3,4)5)27-17-22(12-15-28(27)43-19-42-6)24(31(39)40)16-21-10-13-23(14-11-21)36-30(38)29-25(34)8-7-9-26(29)35/h7-15,17,20,24H,16,18-19H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157466 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O4/c1-7-22-13-14-23(18-28(22)37(19-20(2)3)32(41)33(4,5)6)25(31(39)40)17-21-11-15-24(16-12-21)36-30(38)29-26(34)9-8-10-27(29)35/h8-16,18,20,25H,7,17,19H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50338693 (2-methyl-2-((3aR,4S,9bS)-8-nitro-3a,4,5,9b-tetrahy...) Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)[N+]([O-])=O |r,c:15| Show InChI InChI=1S/C16H20N2O3/c1-16(2,9-19)15-12-5-3-4-11(12)13-8-10(18(20)21)6-7-14(13)17-15/h3-4,6-8,11-12,15,17,19H,5,9H2,1-2H3/t11-,12+,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Progesterone receptor (Oryctolagus cuniculus)	BDBM8903 ((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...) Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20| Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]progesterone from progesterone receptor in JW rabbit uterus after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Progesterone receptor (Oryctolagus cuniculus)	BDBM8903 ((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...) Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20| Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]progesterone from rabbit PR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157463 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1OC(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C34H40Cl2N2O5/c1-20(2)19-38(33(42)34(5,6)7)28-18-23(13-16-29(28)43-21(3)4)25(32(40)41)17-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,18,20-21,25H,17,19H2,1-7H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157465 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C31H34Cl2N2O5/c1-18(2)17-35(30(40)31(3,4)5)25-16-20(11-14-26(25)36)22(29(38)39)15-19-9-12-21(13-10-19)34-28(37)27-23(32)7-6-8-24(27)33/h6-14,16,18,22,36H,15,17H2,1-5H3,(H,34,37)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50338693 (2-methyl-2-((3aR,4S,9bS)-8-nitro-3a,4,5,9b-tetrahy...) Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)[N+]([O-])=O |r,c:15| Show InChI InChI=1S/C16H20N2O3/c1-16(2,9-19)15-12-5-3-4-11(12)13-8-10(18(20)21)6-7-14(13)17-15/h3-4,6-8,11-12,15,17,19H,5,9H2,1-2H3/t11-,12+,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]testosterone from Sprague-Dawley rat AR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157443 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES COc1cc(cc(N(CC(C)C)C(=O)C(C)(C)C)c1OC)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O6/c1-19(2)18-37(32(41)33(3,4)5)26-16-21(17-27(42-6)29(26)43-7)23(31(39)40)15-20-11-13-22(14-12-20)36-30(38)28-24(34)9-8-10-25(28)35/h8-14,16-17,19,23H,15,18H2,1-7H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117056 ((S)-2-(2-Bromo-6-methyl-benzoylamino)-3-[4-(2,6-di...) Show SMILES Cc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19BrCl2N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355949 (CHEMBL1910418) Show SMILES CCS[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO |r| Show InChI InChI=1S/C15H22N2O3S/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Glucocorticoid receptor (RAT)	BDBM18207 ((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...) Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]Dex from glucocorticoid receptor in Sprague-Dawley rat liver after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucocorticoid receptor (RAT)	BDBM18207 ((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...) Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]dexamethasone from Sprague-Dawley rat GR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157474 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H33Cl2F3N2O4/c1-18(2)17-39(30(43)31(3,4)5)23-15-20(14-21(16-23)32(35,36)37)24(29(41)42)13-19-9-11-22(12-10-19)38-28(40)27-25(33)7-6-8-26(27)34/h6-12,14-16,18,24H,13,17H2,1-5H3,(H,38,40)(H,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]testosterone from androgen receptor in Sprague-Dawley rat prostate gland after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355936 (CHEMBL1910411) Show SMILES CN(C)[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO |r| Show InChI InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355938 (CHEMBL1909642) Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2OCC[C@@H]12)[N+]([O-])=O |r| Show InChI InChI=1S/C15H20N2O4/c1-15(2,8-18)14-10-5-6-21-13(10)11-7-9(17(19)20)3-4-12(11)16-14/h3-4,7,10,13-14,16,18H,5-6,8H2,1-2H3/t10-,13+,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (RAT)	BDBM19214 ((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...) Show SMILES [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O |t:21| Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]Aldo from mineralocorticoid receptor in Sprague-Dawley rat kidney after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (RAT)	BDBM19214 ((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...) Show SMILES [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O |t:21| Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]aldosterone from Sprague-Dawley rat MR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355940 (CHEMBL1910408) Show SMILES CCO[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO |r| Show InChI InChI=1S/C15H22N2O4/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355936 (CHEMBL1910411) Show SMILES CN(C)[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO |r| Show InChI InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]testosterone from androgen receptor in Sprague-Dawley rat prostate gland after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157467 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2-...) Show SMILES CCC(CC)C(=O)N(CC(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H36Cl2N2O4/c1-5-22(6-2)31(38)36(19-20(3)4)25-10-7-9-23(18-25)26(32(39)40)17-21-13-15-24(16-14-21)35-30(37)29-27(33)11-8-12-28(29)34/h7-16,18,20,22,26H,5-6,17,19H2,1-4H3,(H,35,37)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]testosterone from Sprague-Dawley rat AR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157455 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[3-(iso...) Show SMILES CC(C)CN(C(=O)C(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C30H32Cl2N2O4/c1-18(2)17-34(29(36)19(3)4)23-8-5-7-21(16-23)24(30(37)38)15-20-11-13-22(14-12-20)33-28(35)27-25(31)9-6-10-26(27)32/h5-14,16,18-19,24H,15,17H2,1-4H3,(H,33,35)(H,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355937 (CHEMBL1910406) Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2OCCC[C@@H]12)[N+]([O-])=O |r| Show InChI InChI=1S/C16H22N2O4/c1-16(2,9-19)15-11-4-3-7-22-14(11)12-8-10(18(20)21)5-6-13(12)17-15/h5-6,8,11,14-15,17,19H,3-4,7,9H2,1-2H3/t11-,14+,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM16801 ((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r| Show InChI InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157444 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C31H34Cl2N2O4/c1-19(2)18-35(30(39)31(3,4)5)23-9-6-8-21(17-23)24(29(37)38)16-20-12-14-22(15-13-20)34-28(36)27-25(32)10-7-11-26(27)33/h6-15,17,19,24H,16,18H2,1-5H3,(H,34,36)(H,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355950 (CHEMBL1910419) Show SMILES CC(C)(CO)[C@@H]1C[C@H](Sc2ccccc2)c2cc(ccc2N1)[N+]([O-])=O |r| Show InChI InChI=1S/C19H22N2O3S/c1-19(2,12-22)18-11-17(25-14-6-4-3-5-7-14)15-10-13(21(23)24)8-9-16(15)20-18/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355942 (CHEMBL1910410) Show SMILES CCCN(CCC)[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO |r| Show InChI InChI=1S/C19H31N3O3/c1-5-9-21(10-6-2)17-12-18(19(3,4)13-23)20-16-8-7-14(22(24)25)11-15(16)17/h7-8,11,17-18,20,23H,5-6,9-10,12-13H2,1-4H3/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Progesterone receptor (Oryctolagus cuniculus)	BDBM50338693 (2-methyl-2-((3aR,4S,9bS)-8-nitro-3a,4,5,9b-tetrahy...) Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)[N+]([O-])=O |r,c:15| Show InChI InChI=1S/C16H20N2O3/c1-16(2,9-19)15-12-5-3-4-11(12)13-8-10(18(20)21)6-7-14(13)17-15/h3-4,6-8,11-12,15,17,19H,5,9H2,1-2H3/t11-,12+,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]progesterone from rabbit PR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair
Progesterone receptor (Oryctolagus cuniculus)	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]progesterone from progesterone receptor in JW rabbit uterus after 2 hrs by liquid scintillation counting				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Progesterone receptor (Oryctolagus cuniculus)	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]progesterone from rabbit PR by liquid scintillation counting				Bioorg Med Chem Lett 21: 1744-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.073 BindingDB Entry DOI: 10.7270/Q2474B55
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157450 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[3-(iso...) Show SMILES CC(C)CN(C(=O)Cc1ccccc1)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C34H32Cl2N2O4/c1-22(2)21-38(31(39)19-23-8-4-3-5-9-23)27-11-6-10-25(20-27)28(34(41)42)18-24-14-16-26(17-15-24)37-33(40)32-29(35)12-7-13-30(32)36/h3-17,20,22,28H,18-19,21H2,1-2H3,(H,37,40)(H,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157448 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(3,...) Show SMILES CC(C)CN(C(=O)CC(C)(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H36Cl2N2O4/c1-20(2)19-36(28(37)18-32(3,4)5)24-9-6-8-22(17-24)25(31(39)40)16-21-12-14-23(15-13-21)35-30(38)29-26(33)10-7-11-27(29)34/h6-15,17,20,25H,16,18-19H2,1-5H3,(H,35,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157456 (2-{3-[(Cyclohex-3-enecarbonyl)-isobutyl-amino]-phe...) Show SMILES CC(C)CN(C(=O)C1CCCCC1)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H36Cl2N2O4/c1-21(2)20-37(32(39)23-8-4-3-5-9-23)26-11-6-10-24(19-26)27(33(40)41)18-22-14-16-25(17-15-22)36-31(38)30-28(34)12-7-13-29(30)35/h6-7,10-17,19,21,23,27H,3-5,8-9,18,20H2,1-2H3,(H,36,38)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157471 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[3-(iso...) Show SMILES CCC(=O)N(CC(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C29H30Cl2N2O4/c1-4-26(34)33(17-18(2)3)22-8-5-7-20(16-22)23(29(36)37)15-19-11-13-21(14-12-19)32-28(35)27-24(30)9-6-10-25(27)31/h5-14,16,18,23H,4,15,17H2,1-3H3,(H,32,35)(H,36,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355939 (CHEMBL1910407) Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2NCC[C@@H]12)[N+]([O-])=O |r| Show InChI InChI=1S/C15H21N3O3/c1-15(2,8-19)14-10-5-6-16-13(10)11-7-9(18(20)21)3-4-12(11)17-14/h3-4,7,10,13-14,16-17,19H,5-6,8H2,1-2H3/t10-,13+,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50355943 (CHEMBL1910412) Show SMILES CC(C)(CO)[C@@H]1C[C@H](NC=O)c2cc(ccc2N1)[N+]([O-])=O |r| Show InChI InChI=1S/C14H19N3O4/c1-14(2,7-18)13-6-12(15-8-19)10-5-9(17(20)21)3-4-11(10)16-13/h3-5,8,12-13,16,18H,6-7H2,1-2H3,(H,15,19)/t12-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG 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
Kaken Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Competitive binding affinity to rat androgen receptor				Bioorg Med Chem Lett 21: 6310-3 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.08.118 BindingDB Entry DOI: 10.7270/Q2JH3MKZ
					More data for this Ligand-Target Pair

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