Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 6427   

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
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307959 (4-(4-Chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-y...) Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ccnc2[nH]ccc12 Show InChI InChI=1S/C19H21ClN4/c20-15-3-1-14(2-4-15)13-19(21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18/h1-6,9-10H,7-8,11-13,21H2,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM128294 (US8796293, 30) Show SMILES NCC1(CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C19H20F3N5O/c20-19(21,22)28-14-3-1-13(2-4-14)18(11-23)6-9-27(10-7-18)17-15-5-8-24-16(15)25-12-26-17/h1-5,8,12H,6-7,9-11,23H2,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<30	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307955 (4-(2,4-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...) Show SMILES NC1(Cc2ccc(Cl)cc2Cl)CCN(CC1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C18H19Cl2N5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	<30	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM128293 (US8796293, 14) Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)(C#N)c1ccc(Cl)cc1 Show InChI InChI=1S/C17H21ClN2O2/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13/h4-7H,8-11H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	143	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50237622 (4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...) Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307981 (4-(2-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...) Show SMILES NC1(Cc2ccccc2Cl)CCN(CC1)c1ncnc2[nH]ccc12 Show InChI InChI=1S/C18H20ClN5/c19-15-4-2-1-3-13(15)11-18(20)6-9-24(10-7-18)17-14-5-8-21-16(14)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM128292 (US8796293, 4) Show SMILES CC(C)(C)OC(=O)NC1CCN(CC1)c1ncnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C15H22N6O3/c1-15(2,3)24-14(23)18-9-4-6-21(7-5-9)12-10-11(16-8-17-12)20-13(22)19-10/h8-9H,4-7H2,1-3H3,(H,18,23)(H2,16,17,19,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307943 (4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...) Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1 Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair