Compile Data Set for Download or QSAR

Found 257 hits with Last Name = 'daly' 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
Smoothened homolog (Homo sapiens (Human))	BDBM50539187 (CHEMBL4632769) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C24H22N4O2/c1-16-13-17(2)22(14-21(16)23-26-11-12-27-23)28-24(29)18-6-8-20(9-7-18)30-15-19-5-3-4-10-25-19/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50539188 (CHEMBL4637222) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1 Show InChI InChI=1S/C25H24N4O2/c1-17-12-18(2)23(13-22(17)24-14-29(3)16-27-24)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14,16H,15H2,1-3H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50249522 (2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...) Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1 Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50388722 (CHEMBL2059865) Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-25-12-13-26-22)14-21(16)27-23(28)17-7-9-20(10-8-17)29-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,25,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243624 ((R)-1-(3-(azepan-3-ylcarbamoyl)-5-phenylthiophen-2...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@@H]1CCCCNC1)-c1ccccc1 |r| Show InChI InChI=1S/C18H22N4O2S/c19-18(24)22-17-14(10-15(25-17)12-6-2-1-3-7-12)16(23)21-13-8-4-5-9-20-11-13/h1-3,6-7,10,13,20H,4-5,8-9,11H2,(H,21,23)(H3,19,22,24)/t13-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243148 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(thiophen-2-y...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccs1 |r| Show InChI InChI=1S/C15H18N4O2S2/c16-15(21)19-14-10(7-12(23-14)11-4-2-6-22-11)13(20)18-9-3-1-5-17-8-9/h2,4,6-7,9,17H,1,3,5,8H2,(H,18,20)(H3,16,19,21)/t9-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243151 ((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(pyridin-4-yl...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccncc1 |r| Show InChI InChI=1S/C16H19N5O2S/c17-16(23)21-15-12(14(22)20-11-2-1-5-19-9-11)8-13(24-15)10-3-6-18-7-4-10/h3-4,6-8,11,19H,1-2,5,9H2,(H,20,22)(H3,17,21,23)/t11-/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	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243047 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-carbamoylp...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C(N)=O |r| Show InChI InChI=1S/C18H21N5O3S/c19-15(24)11-4-1-3-10(7-11)14-8-13(17(27-14)23-18(20)26)16(25)22-12-5-2-6-21-9-12/h1,3-4,7-8,12,21H,2,5-6,9H2,(H2,19,24)(H,22,25)(H3,20,23,26)/t12-/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	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243201 ((S)-1-(5-(4-carbamoylphenyl)-3-(piperidin-3-ylcarb...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(N)=O |r| Show InChI InChI=1S/C18H21N5O3S/c19-15(24)11-5-3-10(4-6-11)14-8-13(17(27-14)23-18(20)26)16(25)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,19,24)(H,22,25)(H3,20,23,26)/t12-/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	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243049 ((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N |r| Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/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	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243102 ((S)-1-(5-(4-(methylsulfonyl)phenyl)-3-(piperidin-3...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C18H22N4O4S2/c1-28(25,26)13-6-4-11(5-7-13)15-9-14(17(27-15)22-18(19)24)16(23)21-12-3-2-8-20-10-12/h4-7,9,12,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t12-/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	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243150 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(pyridin-3-yl...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccnc1 |r| Show InChI InChI=1S/C16H19N5O2S/c17-16(23)21-15-12(14(22)20-11-4-2-6-19-9-11)7-13(24-15)10-3-1-5-18-8-10/h1,3,5,7-8,11,19H,2,4,6,9H2,(H,20,22)(H3,17,21,23)/t11-/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	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243149 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(thiophen-3-y...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccsc1 |r| Show InChI InChI=1S/C15H18N4O2S2/c16-15(21)19-14-11(6-12(23-14)9-3-5-22-8-9)13(20)18-10-2-1-4-17-7-10/h3,5-6,8,10,17H,1-2,4,7H2,(H,18,20)(H3,16,19,21)/t10-/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	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243147 ((S)-1-(5-(4-acetylphenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES CC(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C19H22N4O3S/c1-11(24)12-4-6-13(7-5-12)16-9-15(18(27-16)23-19(20)26)17(25)22-14-3-2-8-21-10-14/h4-7,9,14,21H,2-3,8,10H2,1H3,(H,22,25)(H3,20,23,26)/t14-/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	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242821 ((S)-1-(5-(4-hydroxyphenyl)-3-(piperidin-3-ylcarbam...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C17H20N4O3S/c18-17(24)21-16-13(15(23)20-11-2-1-7-19-9-11)8-14(25-16)10-3-5-12(22)6-4-10/h3-6,8,11,19,22H,1-2,7,9H2,(H,20,23)(H3,18,21,24)/t11-/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	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243258 ((S)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1 |r| Show InChI InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243100 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-acetamidop...) Show SMILES CC(=O)Nc1cccc(c1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C19H23N5O3S/c1-11(25)22-13-5-2-4-12(8-13)16-9-15(18(28-16)24-19(20)27)17(26)23-14-6-3-7-21-10-14/h2,4-5,8-9,14,21H,3,6-7,10H2,1H3,(H,22,25)(H,23,26)(H3,20,24,27)/t14-/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	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human TNKS1 (1001 to 1327 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by s...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242824 ((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/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	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243203 ((S)-1-(5-(4-(dimethylcarbamoyl)phenyl)-3-(piperidi...) Show SMILES CN(C)C(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C20H25N5O3S/c1-25(2)19(27)13-7-5-12(6-8-13)16-10-15(18(29-16)24-20(21)28)17(26)23-14-4-3-9-22-11-14/h5-8,10,14,22H,3-4,9,11H2,1-2H3,(H,23,26)(H3,21,24,28)/t14-/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	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243202 ((S)-1-(5-(4-(methylcarbamoyl)phenyl)-3-(piperidin-...) Show SMILES CNC(=O)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C19H23N5O3S/c1-21-16(25)12-6-4-11(5-7-12)15-9-14(18(28-15)24-19(20)27)17(26)23-13-3-2-8-22-10-13/h4-7,9,13,22H,2-3,8,10H2,1H3,(H,21,25)(H,23,26)(H3,20,24,27)/t13-/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	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242822 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(2-fluorophen...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccccc1F |r| Show InChI InChI=1S/C17H19FN4O2S/c18-13-6-2-1-5-11(13)14-8-12(16(25-14)22-17(19)24)15(23)21-10-4-3-7-20-9-10/h1-2,5-6,8,10,20H,3-4,7,9H2,(H,21,23)(H3,19,22,24)/t10-/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	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243046 ((S)-1-(5-(4-chlorophenyl)-3-(piperidin-3-ylcarbamo...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C17H19ClN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243048 ((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-p-tolylthioph...) Show SMILES Cc1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C18H22N4O2S/c1-11-4-6-12(7-5-11)15-9-14(17(25-15)22-18(19)24)16(23)21-13-3-2-8-20-10-13/h4-7,9,13,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t13-/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	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243204 ((S)-1-(5-(4-(morpholine-4-carbonyl)phenyl)-3-(pipe...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(=O)N1CCOCC1 |r| Show InChI InChI=1S/C22H27N5O4S/c23-22(30)26-20-17(19(28)25-16-2-1-7-24-13-16)12-18(32-20)14-3-5-15(6-4-14)21(29)27-8-10-31-11-9-27/h3-6,12,16,24H,1-2,7-11,13H2,(H,25,28)(H3,23,26,30)/t16-/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	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243531 (1-(5-(4-(2-(diethylamino)ethoxy)phenyl)-3-(piperid...) Show SMILES CCN(CC)CCOc1ccc(cc1)-c1cc(C(=O)NC2CCCNC2)c(NC(N)=O)s1 Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17/h7-10,14,17,25H,3-6,11-13,15H2,1-2H3,(H,26,29)(H3,24,27,30)	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	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243666 ((+/-)-1-(5-(3-(2-(diethylamino)ethoxy)phenyl)-3-(p...) Show SMILES CCN(CC)CCOc1cccc(c1)-c1cc(C(=O)NC2CCCNC2)c(NC(N)=O)s1 Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)11-12-31-18-9-5-7-16(13-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-8-6-10-25-15-17/h5,7,9,13-14,17,25H,3-4,6,8,10-12,15H2,1-2H3,(H,26,29)(H3,24,27,30)	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	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242820 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-(2-(diethy...) Show SMILES CCN(CC)CCOc1cccc(c1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)11-12-31-18-9-5-7-16(13-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-8-6-10-25-15-17/h5,7,9,13-14,17,25H,3-4,6,8,10-12,15H2,1-2H3,(H,26,29)(H3,24,27,30)/t17-/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	<10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242823 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluorophen...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1 |r| Show InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/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	11	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243261 ((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(piperidin...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(=O)N1CCCCC1 |r| Show InChI InChI=1S/C23H29N5O3S/c24-23(31)27-21-18(20(29)26-17-5-4-10-25-14-17)13-19(32-21)15-6-8-16(9-7-15)22(30)28-11-2-1-3-12-28/h6-9,13,17,25H,1-5,10-12,14H2,(H,26,29)(H3,24,27,31)/t17-/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	11	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243098 ((S)-1-(5-(4-aminophenyl)-3-(piperidin-3-ylcarbamoy...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(N)cc1 |r| Show InChI InChI=1S/C17H21N5O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9,18H2,(H,21,23)(H3,19,22,24)/t12-/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	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50242893 (1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/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	14	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243471 (1-(3-carbamoyl-5-(4-((2,2,6,6-tetramethylpiperidin...) Show SMILES CC1(C)CCCC(C)(C)N1Cc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1 Show InChI InChI=1S/C22H30N4O2S/c1-21(2)10-5-11-22(3,4)26(21)13-14-6-8-15(9-7-14)17-12-16(18(23)27)19(29-17)25-20(24)28/h6-9,12H,5,10-11,13H2,1-4H3,(H2,23,27)(H3,24,25,28)	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	17	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243050 ((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(trifluoro...) Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/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	19	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243424 (1-(5-(4-((4-methoxybenzylamino)methyl)phenyl)-3-ca...) Show SMILES COc1ccc(CNCc2ccc(cc2)-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 Show InChI InChI=1S/C21H22N4O3S/c1-28-16-8-4-14(5-9-16)12-24-11-13-2-6-15(7-3-13)18-10-17(19(22)26)20(29-18)25-21(23)27/h2-10,24H,11-12H2,1H3,(H2,22,26)(H3,23,25,27)	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	29	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50499822 (CHEMBL3740897) Show SMILES C[C@H]1Cn2c(CN1C(=O)c1cccc(c1)C(F)(F)c1n[nH]c(=O)c3ccccc13)nnc2C(C)(F)F |r| Show InChI InChI=1S/C24H20F4N6O2/c1-13-11-34-18(29-32-22(34)23(2,25)26)12-33(13)21(36)14-6-5-7-15(10-14)24(27,28)19-16-8-3-4-9-17(16)20(35)31-30-19/h3-10,13H,11-12H2,1-2H3,(H,31,35)/t13-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	<30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50499822 (CHEMBL3740897) Show SMILES C[C@H]1Cn2c(CN1C(=O)c1cccc(c1)C(F)(F)c1n[nH]c(=O)c3ccccc13)nnc2C(C)(F)F |r| Show InChI InChI=1S/C24H20F4N6O2/c1-13-11-34-18(29-32-22(34)23(2,25)26)12-33(13)21(36)14-6-5-7-15(10-14)24(27,28)19-16-8-3-4-9-17(16)20(35)31-30-19/h3-10,13H,11-12H2,1-2H3,(H,31,35)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	<30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243584 (1-(3-((2-aminoethyl)carbamoyl)-5-phenylthiophen-2-...) Show SMILES NCCNC(=O)c1cc(sc1NC(N)=O)-c1ccccc1 Show InChI InChI=1S/C14H16N4O2S/c15-6-7-17-12(19)10-8-11(9-4-2-1-3-5-9)21-13(10)18-14(16)20/h1-5,8H,6-7,15H2,(H,17,19)(H3,16,18,20)	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	30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243422 (1-(3-carbamoyl-5-(4-(((2-hydroxyethyl)(methyl)amin...) Show SMILES CN(CCO)Cc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1 Show InChI InChI=1S/C16H20N4O3S/c1-20(6-7-21)9-10-2-4-11(5-3-10)13-8-12(14(17)22)15(24-13)19-16(18)23/h2-5,8,21H,6-7,9H2,1H3,(H2,17,22)(H3,18,19,23)	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	31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243530 (1-(5-(4-(2-(diethylamino)ethoxy)phenyl)-3-(piperid...) Show SMILES CCN(CC)CCOc1ccc(cc1)-c1cc(C(=O)NC2CCNCC2)c(NC(N)=O)s1 Show InChI InChI=1S/C23H33N5O3S/c1-3-28(4-2)13-14-31-18-7-5-16(6-8-18)20-15-19(22(32-20)27-23(24)30)21(29)26-17-9-11-25-12-10-17/h5-8,15,17,25H,3-4,9-14H2,1-2H3,(H,26,29)(H3,24,27,30)	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	35	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243331 (1-(3-carbamoyl-5-(4-(piperidin-1-ylmethyl)phenyl)t...) Show SMILES NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(CN2CCCCC2)cc1 Show InChI InChI=1S/C18H22N4O2S/c19-16(23)14-10-15(25-17(14)21-18(20)24)13-6-4-12(5-7-13)11-22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11H2,(H2,19,23)(H3,20,21,24)	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	37	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243423 (1-(3-carbamoyl-5-(4-((cyclopentylamino)methyl)phen...) Show SMILES NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(CNC2CCCC2)cc1 Show InChI InChI=1S/C18H22N4O2S/c19-16(23)14-9-15(25-17(14)22-18(20)24)12-7-5-11(6-8-12)10-21-13-3-1-2-4-13/h5-9,13,21H,1-4,10H2,(H2,19,23)(H3,20,22,24)	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	39	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243101 ((S)-1-(5-(4-(methylsulfonamido)phenyl)-3-(piperidi...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C18H23N5O4S2/c1-29(26,27)23-12-6-4-11(5-7-12)15-9-14(17(28-15)22-18(19)25)16(24)21-13-3-2-8-20-10-13/h4-7,9,13,20,23H,2-3,8,10H2,1H3,(H,21,24)(H3,19,22,25)/t13-/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	41	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243099 ((S)-1-(5-(4-(dimethylamino)phenyl)-3-(piperidin-3-...) Show SMILES CN(C)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1 |r| Show InChI InChI=1S/C19H25N5O2S/c1-24(2)14-7-5-12(6-8-14)16-10-15(18(27-16)23-19(20)26)17(25)22-13-4-3-9-21-11-13/h5-8,10,13,21H,3-4,9,11H2,1-2H3,(H,22,25)(H3,20,23,26)/t13-/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	41	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50243470 (1-(3-carbamoyl-5-(4-((4-methylpiperazin-1-yl)methy...) Show SMILES CN1CCN(Cc2ccc(cc2)-c2cc(C(N)=O)c(NC(N)=O)s2)CC1 Show InChI InChI=1S/C18H23N5O2S/c1-22-6-8-23(9-7-22)11-12-2-4-13(5-3-12)15-10-14(16(19)24)17(26-15)21-18(20)25/h2-5,10H,6-9,11H2,1H3,(H2,19,24)(H3,20,21,25)	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	41	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Chk1				Bioorg Med Chem Lett 18: 4242-8 (2008) Article DOI: 10.1016/j.bmcl.2008.05.016 BindingDB Entry DOI: 10.7270/Q2J102Z9
					More data for this Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP3 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PARP3 (unknown origin) using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair

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