Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1774   

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 1 (Homo sapiens (Human))	BDBM14028 ((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...) Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r| Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	DrugBank PDB Article PubMed	6	-47.7	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM14031 (5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...) Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1 Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	150	-39.6	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM14029 ((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...) Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)| Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	150	-39.6	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha (Mus musculus (mouse))	BDBM14028 ((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...) Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r| Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	340	-37.5	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha (Mus musculus (mouse))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	460	-36.8	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2	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	DrugBank PDB Article PubMed	530	-36.4	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha (Mus musculus (mouse))	BDBM14031 (5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...) Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1 Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.20E+3	-32.8	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha (Mus musculus (mouse))	BDBM14029 ((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...) Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)| Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	>5.00E+3	>-30.8	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
					More data for this Ligand-Target Pair				3D Structure (crystal)