Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50017669   

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
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185219 ((S)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(quinu...) Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1 |wU:20.21,TLB:19:20:24.23:26.27,(4.27,-32.71,;5.6,-33.48,;5.6,-35.02,;6.93,-35.79,;8.27,-35.03,;9.61,-35.79,;10.95,-35.01,;12.28,-35.78,;10.94,-33.46,;12.27,-32.69,;13.68,-33.32,;14.7,-32.18,;16.24,-32.18,;17.02,-30.84,;16.23,-29.5,;14.69,-29.51,;13.93,-30.84,;12.43,-31.16,;9.59,-32.69,;9.59,-31.15,;8.64,-29.94,;8.36,-28.54,;7.01,-27.94,;5.55,-28.58,;5.74,-29.96,;7.27,-29.3,;7.53,-27.41,;7.08,-26.31,;8.26,-33.47,;6.93,-32.71,)| Show InChI InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185221 ((S)-3-(1H-benzo[d]imidazol-2-yl)-6-methyl-4-(quinu...) Show SMILES Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1 |wU:20.21,TLB:19:20:24.23:26.27,(17.38,-9.04,;18.71,-9.81,;18.71,-11.36,;20.04,-12.13,;21.38,-11.36,;22.72,-12.13,;24.06,-11.35,;25.39,-12.12,;24.05,-9.8,;25.38,-9.02,;26.79,-9.65,;27.81,-8.51,;29.35,-8.51,;30.13,-7.17,;29.34,-5.83,;27.8,-5.84,;27.04,-7.17,;25.54,-7.5,;22.7,-9.02,;22.7,-7.48,;21.75,-6.27,;21.47,-4.88,;20.12,-4.28,;18.65,-4.92,;18.85,-6.3,;20.38,-5.64,;20.64,-3.75,;20.19,-2.64,;21.37,-9.81,;20.04,-9.04,)| Show InChI InChI=1S/C24H25N5O/c1-14-6-7-17-16(12-14)22(25-20-13-29-10-8-15(20)9-11-29)21(24(30)28-17)23-26-18-4-2-3-5-19(18)27-23/h2-7,12,15,20H,8-11,13H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185218 ((S)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(pyrro...) Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@H]3CCNC3)c2c1 Show InChI InChI=1S/C20H18ClN5O/c21-11-5-6-14-13(9-11)18(23-12-7-8-22-10-12)17(20(27)26-14)19-24-15-3-1-2-4-16(15)25-19/h1-6,9,12,22H,7-8,10H2,(H,24,25)(H2,23,26,27)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185217 (3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(piperidin...) Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NC3CCCNC3)c2c1 Show InChI InChI=1S/C21H20ClN5O/c22-12-7-8-15-14(10-12)19(24-13-4-3-9-23-11-13)18(21(28)27-15)20-25-16-5-1-2-6-17(16)26-20/h1-2,5-8,10,13,23H,3-4,9,11H2,(H,25,26)(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185224 (3-(1H-benzo[d]imidazol-2-yl)-6-methyl-4-(piperidin...) Show SMILES Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NC3CCCNC3)c2c1 Show InChI InChI=1S/C22H23N5O/c1-13-8-9-16-15(11-13)20(24-14-5-4-10-23-12-14)19(22(28)27-16)21-25-17-6-2-3-7-18(17)26-21/h2-3,6-9,11,14,23H,4-5,10,12H2,1H3,(H,25,26)(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185220 (3-(1H-benzo[d]imidazol-2-yl)-6-methyl-4-(piperidin...) Show SMILES Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NC3CCNCC3)c2c1 Show InChI InChI=1S/C22H23N5O/c1-13-6-7-16-15(12-13)20(24-14-8-10-23-11-9-14)19(22(28)27-16)21-25-17-4-2-3-5-18(17)26-21/h2-7,12,14,23H,8-11H2,1H3,(H,25,26)(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185216 (3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(piperidin...) Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NC3CCNCC3)c2c1 Show InChI InChI=1S/C21H20ClN5O/c22-12-5-6-15-14(11-12)19(24-13-7-9-23-10-8-13)18(21(28)27-15)20-25-16-3-1-2-4-17(16)26-20/h1-6,11,13,23H,7-10H2,(H,25,26)(H2,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185226 ((R)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(pyrro...) Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CCNC3)c2c1 Show InChI InChI=1S/C20H18ClN5O/c21-11-5-6-14-13(9-11)18(23-12-7-8-22-10-12)17(20(27)26-14)19-24-15-3-1-2-4-16(15)25-19/h1-6,9,12,22H,7-8,10H2,(H,24,25)(H2,23,26,27)/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185215 ((S)-3-(1H-benzo[d]imidazol-2-yl)-4-(quinuclidin-3-...) Show SMILES O=c1[nH]c2ccccc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 |wU:11.11,TLB:10:11:15.14:17.18,(-2.4,-12.59,;-3.74,-11.82,;-5.08,-12.6,;-6.42,-11.83,;-7.76,-12.6,;-9.09,-11.83,;-9.09,-10.28,;-7.76,-9.51,;-6.43,-10.28,;-5.09,-9.49,;-5.1,-7.95,;-6.05,-6.74,;-6.33,-5.35,;-7.68,-4.75,;-9.14,-5.39,;-8.95,-6.77,;-7.42,-6.11,;-7.16,-4.22,;-7.61,-3.11,;-3.75,-10.27,;-2.41,-9.49,;-1.01,-10.12,;.01,-8.98,;1.56,-8.98,;2.33,-7.64,;1.54,-6.3,;0,-6.31,;-.76,-7.64,;-2.26,-7.97,)| Show InChI InChI=1S/C23H23N5O/c29-23-20(22-25-17-7-3-4-8-18(17)26-22)21(15-5-1-2-6-16(15)27-23)24-19-13-28-11-9-14(19)10-12-28/h1-8,14,19H,9-13H2,(H,25,26)(H2,24,27,29)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185223 ((S)-3-(1H-benzo[d]imidazol-2-yl)-5,6-dichloro-4-(q...) Show SMILES Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1Cl |wU:20.21,TLB:19:20:24.23:26.27,(3.37,-44,;4.71,-44.76,;4.71,-46.31,;6.04,-47.08,;7.37,-46.31,;8.71,-47.08,;10.06,-46.3,;11.39,-47.07,;10.05,-44.75,;11.38,-43.97,;12.78,-44.6,;13.81,-43.46,;15.35,-43.46,;16.12,-42.12,;15.34,-40.78,;13.8,-40.79,;13.04,-42.12,;11.53,-42.45,;8.7,-43.97,;8.69,-42.43,;7.74,-41.22,;7.47,-39.83,;6.12,-39.23,;4.65,-39.87,;4.85,-41.25,;6.38,-40.59,;6.63,-38.7,;6.19,-37.59,;7.37,-44.76,;6.03,-43.99,;6.03,-42.46,)| Show InChI InChI=1S/C23H21Cl2N5O/c24-13-5-6-16-18(20(13)25)21(26-17-11-30-9-7-12(17)8-10-30)19(23(31)29-16)22-27-14-3-1-2-4-15(14)28-22/h1-6,12,17H,7-11H2,(H,27,28)(H2,26,29,31)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185214 ((S)-3-(1H-benzo[d]imidazol-2-yl)-8-methyl-4-(quinu...) Show SMILES Cc1cccc2c(N[C@@H]3CN4CCC3CC4)c(-c3nc4ccccc4[nH]3)c(=O)[nH]c12 |wU:8.7,TLB:7:8:12.11:14.15,(20.4,-48.62,;20.4,-47.08,;19.07,-46.31,;19.07,-44.77,;20.4,-44,;21.73,-44.76,;23.07,-43.98,;23.06,-42.44,;22.11,-41.23,;21.84,-39.83,;20.48,-39.23,;19.02,-39.87,;19.21,-41.25,;20.75,-40.59,;21,-38.7,;20.55,-37.59,;24.42,-44.75,;25.75,-43.98,;27.15,-44.61,;28.18,-43.47,;29.72,-43.46,;30.49,-42.13,;29.71,-40.79,;28.17,-40.79,;27.4,-42.13,;25.9,-42.45,;24.42,-46.3,;25.76,-47.07,;23.08,-47.08,;21.74,-46.31,)| Show InChI InChI=1S/C24H25N5O/c1-14-5-4-6-16-21(14)28-24(30)20(23-26-17-7-2-3-8-18(17)27-23)22(16)25-19-13-29-11-9-15(19)10-12-29/h2-8,15,19H,9-13H2,1H3,(H,26,27)(H2,25,28,30)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185222 ((R)-3-(1H-benzo[d]imidazol-2-yl)-4-(quinuclidin-3-...) Show SMILES O=c1[nH]c2ccccc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 |wD:11.11,TLB:10:11:15.14:17.18,(10.4,-12.01,;9.07,-11.25,;7.73,-12.02,;6.39,-11.26,;5.05,-12.02,;3.72,-11.25,;3.72,-9.71,;5.05,-8.94,;6.38,-9.7,;7.71,-8.92,;7.71,-7.38,;6.76,-6.17,;6.48,-4.78,;5.13,-4.17,;3.67,-4.81,;3.86,-6.19,;5.39,-5.54,;5.65,-3.64,;5.2,-2.54,;9.06,-9.69,;10.39,-8.92,;11.8,-9.55,;12.82,-8.41,;14.36,-8.41,;15.13,-7.07,;14.35,-5.73,;12.81,-5.74,;12.05,-7.07,;10.54,-7.4,)| Show InChI InChI=1S/C23H23N5O/c29-23-20(22-25-17-7-3-4-8-18(17)26-22)21(15-5-1-2-6-16(15)27-23)24-19-13-28-11-9-14(19)10-12-28/h1-8,14,19H,9-13H2,(H,25,26)(H2,24,27,29)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	482	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50181305 (4-amino-3-(1H-benzo[d]imidazol-2-yl)quinolin-2(1H)...) Show SMILES Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12 Show InChI InChI=1S/C16H12N4O/c17-14-9-5-1-2-6-10(9)20-16(21)13(14)15-18-11-7-3-4-8-12(11)19-15/h1-8H,(H,18,19)(H3,17,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	731	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50181317 (3-(1H-benzo[d]imidazol-2-yl)-4-hydroxyquinolin-2(1...) Show SMILES Oc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12 Show InChI InChI=1S/C16H11N3O2/c20-14-9-5-1-2-6-10(9)19-16(21)13(14)15-17-11-7-3-4-8-12(11)18-15/h1-8H,(H,17,18)(H2,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50185225 (3-(1H-benzo[d]imidazol-2-yl)-4-(diethylamino)quino...) Show SMILES CCN(CC)c1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12 Show InChI InChI=1S/C20H20N4O/c1-3-24(4-2)18-13-9-5-6-10-14(13)23-20(25)17(18)19-21-15-11-7-8-12-16(15)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chiron Corporation Curated by ChEMBL					Assay Description Inhibition of CHK1				Bioorg Med Chem Lett 16: 3121-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.059 BindingDB Entry DOI: 10.7270/Q2765DXT
					More data for this Ligand-Target Pair