Compile Data Set for Download or QSAR

Found 25412 hits with Last Name = 'sha' and Initial = 's'   

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
Enoyl-acyl-carrier protein reductase (Plasmodium falciparum)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.00190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Immunology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum ENR in presence of EGCG by dilution assay				J Med Chem 50: 765-75 (2007) Article DOI: 10.1021/jm061154d BindingDB Entry DOI: 10.7270/Q2QJ7J4Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572232 (3-[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-1H- py...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4cc[nH]n4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM106870 (US8592455, 70) Show SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)| Show InChI InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of PIM1 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay				J Med Chem 58: 8373-86 (2015) Article DOI: 10.1021/acs.jmedchem.5b01275 BindingDB Entry DOI: 10.7270/Q2H41VGN
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50500526 (CHEMBL3747517) Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3cc4ccccn4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C22H23ClN6OS/c1-12-20(23)26-22(27-21(12)24-10-19-13(2)25-14(3)31-19)30-11-15-8-17(15)18-9-16-6-4-5-7-29(16)28-18/h4-7,9,15,17H,8,10-11H2,1-3H3,(H,24,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126826 (US8785467, 1-29) Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay				J Med Chem 58: 7888-94 (2015) Article DOI: 10.1021/acs.jmedchem.5b00983 BindingDB Entry DOI: 10.7270/Q26Q202C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase pim-3 (Homo sapiens (Human))	BDBM106870 (US8592455, 70) Show SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)| Show InChI InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of PIM3 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay				J Med Chem 58: 8373-86 (2015) Article DOI: 10.1021/acs.jmedchem.5b01275 BindingDB Entry DOI: 10.7270/Q2H41VGN
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50500520 (CHEMBL3746993) Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc4ccccc4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C24H24ClN5OS/c1-13-22(25)29-24(30-23(13)26-11-21-14(2)27-15(3)32-21)31-12-17-10-18(17)20-9-8-16-6-4-5-7-19(16)28-20/h4-9,17-18H,10-12H2,1-3H3,(H,26,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50500521 (CHEMBL3746277) Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3cc(C)ccn3)nc(Cl)c2C)s1 Show InChI InChI=1S/C21H24ClN5OS/c1-11-5-6-23-17(7-11)16-8-15(16)10-28-21-26-19(22)12(2)20(27-21)24-9-18-13(3)25-14(4)29-18/h5-7,15-16H,8-10H2,1-4H3,(H,24,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50500538 (CHEMBL3745790) Show SMILES COc1ccnc(c1)C1CC1COc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1 Show InChI InChI=1S/C21H24ClN5O2S/c1-11-19(22)26-21(27-20(11)24-9-18-12(2)25-13(3)30-18)29-10-14-7-16(14)17-8-15(28-4)5-6-23-17/h5-6,8,14,16H,7,9-10H2,1-4H3,(H,24,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572231 (3-[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-1H- py...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4nc[nH]n4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572231 (3-[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-1H- py...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4nc[nH]n4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572233 ((6S)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4ccncn4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572232 (3-[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-1H- py...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4cc[nH]n4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572237 (2-[4-[(5S)-2,6-diazaspiro[4.5]decan-2-yl]-1H- pyrr...) Show SMILES C1C[C@]2(CN1c1ccnc3[nH]cc(-c4ncc[nH]4)c13)CCCCN2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50387298 (CHEMBL2048872) Show SMILES N[C@@H]1CCCN(C1)c1c(C=C2SC(O)=NC2=O)cccc1-c1ccccc1 |r,w:9.9,c:14| Show InChI InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of PIM1 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay				J Med Chem 58: 8373-86 (2015) Article DOI: 10.1021/acs.jmedchem.5b01275 BindingDB Entry DOI: 10.7270/Q2H41VGN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-2 (Homo sapiens (Human))	BDBM106870 (US8592455, 70) Show SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cccc1F |r,wU:6.8,3.3,1.0,(-.67,2.69,;-2,1.93,;-3.33,2.69,;-4.67,1.93,;-6,2.69,;-4.67,.38,;-3.33,-.38,;-2,.38,;-3.33,-1.93,;-4.67,-2.69,;-4.67,-4.23,;-3.33,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;.67,-4.23,;2,-1.93,;3.33,-2.69,;4.67,-1.93,;4.67,-.38,;6,.38,;3.33,.38,;2,-.38,;3.33,1.93,;4.67,2.69,;6,1.93,;4.67,4.23,;3.33,5,;2,4.23,;2,2.69,;.67,1.93,)| Show InChI InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of PIM2 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as substrate after 2 hrs by alphascreen assay				J Med Chem 58: 8373-86 (2015) Article DOI: 10.1021/acs.jmedchem.5b01275 BindingDB Entry DOI: 10.7270/Q2H41VGN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572236 ((6S)-1-methyl-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3- ...) Show SMILES CN1CCCC[C@@]11CCCN(C1)c1ccnc2[nH]cc(-c3ccncn3)c12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126825 (US8785467, 1-27) Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1 Show InChI InChI=1S/C21H23ClN6OS/c1-12-19(22)27-21(28-20(12)23-11-17-13(2)24-14(3)30-17)29-10-6-9-18-25-15-7-4-5-8-16(15)26-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,25,26)(H,23,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay				J Med Chem 58: 7888-94 (2015) Article DOI: 10.1021/acs.jmedchem.5b00983 BindingDB Entry DOI: 10.7270/Q26Q202C
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50186527 ((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...) Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(-2.49,.49,;-2.49,-1.05,;-1.15,-1.81,;.18,-1.04,;1.52,-1.8,;.45,-2.91,;1.56,-3.98,;1.59,-5.52,;2.63,-2.87,;2.86,-1.02,;4.18,-1.79,;5.51,-1.03,;5.51,.51,;4.18,1.27,;2.85,.51,;-3.82,-1.82,;-5.15,-1.06,;-6.48,-1.83,;-6.48,-3.37,;-5.15,-4.14,;-3.81,-3.37,;-5.15,-5.68,;-6.7,-5.67,;-3.62,-5.68,;-5.14,-7.22,;-7.82,-1.06,;-7.05,.28,;-8.59,-2.39,;-9.15,-.29,)| Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,18?,19?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 3859-63 (2006) Article DOI: 10.1016/j.bmcl.2006.04.031 BindingDB Entry DOI: 10.7270/Q2QV3M44
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50500519 (CHEMBL3746917) Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc4ncccc4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C23H23ClN6OS/c1-12-21(24)29-23(30-22(12)26-10-20-13(2)27-14(3)32-20)31-11-15-9-16(15)17-6-7-18-19(28-17)5-4-8-25-18/h4-8,15-16H,9-11H2,1-3H3,(H,26,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50500535 (CHEMBL3747450) Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3cn(C)cn3)nc(Cl)c2C)s1 Show InChI InChI=1S/C19H23ClN6OS/c1-10-17(20)24-19(25-18(10)21-6-16-11(2)23-12(3)28-16)27-8-13-5-14(13)15-7-26(4)9-22-15/h7,9,13-14H,5-6,8H2,1-4H3,(H,21,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572244 (2-[4-[(5S)-2,6-diazaspiro[4.5]decan-2-yl]-1H- pyrr...) Show SMILES Cc1cnc([nH]1)-c1c[nH]c2nccc(N3CC[C@]4(C3)CCCCN4)c12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50315401 ((R)-1-((2'-oxo-1',2',6,8-tetrahydrospiro[cyclopent...) Show SMILES O=C1Nc2ncccc2[C@]11Cc2cc3ccc(Cn4c5cccc6NC(=O)Cn(c56)c4=O)nc3cc2C1 |r| Show InChI InChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 20: 2572-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.086 BindingDB Entry DOI: 10.7270/Q2765FFZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572233 ((6S)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4ccncn4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572234 (2-[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-1H- py...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4ncc[nH]4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572235 ((6S)-8-(3-pyridazin-4-yl-1H-pyrrolo[2,3-b]pyridin-...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4ccnnc4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572236 ((6S)-1-methyl-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3- ...) Show SMILES CN1CCCC[C@@]11CCCN(C1)c1ccnc2[nH]cc(-c3ccncn3)c12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572282 ((6S)-8-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4cncnc4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572240 ((6S)-1-ethyl-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3- b...) Show SMILES CCN1CCCC[C@@]11CCCN(C1)c1ccnc2[nH]cc(-c3ccncn3)c12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572237 (2-[4-[(5S)-2,6-diazaspiro[4.5]decan-2-yl]-1H- pyrr...) Show SMILES C1C[C@]2(CN1c1ccnc3[nH]cc(-c4ncc[nH]4)c13)CCCCN2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50521464 (CHEMBL4469869 | US11596639, Example 78) Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay				J Med Chem 62: 3971-3988 (2019) Article DOI: 10.1021/acs.jmedchem.8b01991 BindingDB Entry DOI: 10.7270/Q2V69P04
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50521464 (CHEMBL4469869 | US11596639, Example 78) Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay				J Med Chem 62: 3971-3988 (2019) Article DOI: 10.1021/acs.jmedchem.8b01991 BindingDB Entry DOI: 10.7270/Q2V69P04
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126823 (US8785467, 1-20) Show SMILES Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(Cl)c2C)s1 |r| Show InChI InChI=1S/C20H22ClN5OS/c1-11-18(21)25-20(26-19(11)23-9-17-12(2)24-13(3)28-17)27-10-14-8-15(14)16-6-4-5-7-22-16/h4-7,14-15H,8-10H2,1-3H3,(H,23,25,26)/t14-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126823 (US8785467, 1-20) Show SMILES Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(Cl)c2C)s1 |r| Show InChI InChI=1S/C20H22ClN5OS/c1-11-18(21)25-20(26-19(11)23-9-17-12(2)24-13(3)28-17)27-10-14-8-15(14)16-6-4-5-7-22-16/h4-7,14-15H,8-10H2,1-3H3,(H,23,25,26)/t14-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PDE10A (unknown origin) by IMAP assay				Bioorg Med Chem Lett 26: 126-32 (2016) Article DOI: 10.1016/j.bmcl.2015.11.013 BindingDB Entry DOI: 10.7270/Q2NP27FW
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50521464 (CHEMBL4469869 | US11596639, Example 78) Show SMILES C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12 |r,wD:1.0,(56.68,-29.59,;57.58,-30.84,;59.12,-30.68,;60.03,-31.93,;61.56,-31.92,;62.47,-30.67,;63.93,-31.14,;65.17,-30.23,;63.94,-32.67,;65.08,-33.69,;64.77,-35.19,;63.31,-35.68,;62.16,-34.65,;62.48,-33.15,;63,-37.18,;64.15,-38.21,;61.54,-37.67,;59.4,-33.33,;60.3,-34.58,;57.87,-33.49,;56.97,-34.74,;56.95,-36.28,;58.28,-37.06,;58.26,-38.6,;59.59,-39.38,;59.57,-40.92,;60.89,-41.7,;60.89,-43.23,;62.22,-44.01,;59.54,-44,;59.53,-45.54,;58.21,-43.21,;56.87,-43.97,;58.23,-41.67,;55.5,-34.27,;54.17,-35.04,;52.83,-34.27,;52.83,-32.73,;51.5,-31.96,;54.16,-31.96,;54.15,-29.06,;52.9,-28.16,;51.44,-28.64,;53.37,-26.7,;54.91,-26.69,;55.82,-25.44,;55.39,-28.15,;56.86,-28.63,;55.5,-32.72,;56.96,-32.25,)| Show InChI InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay				J Med Chem 62: 3971-3988 (2019) Article DOI: 10.1021/acs.jmedchem.8b01991 BindingDB Entry DOI: 10.7270/Q2V69P04
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50442922 (CHEMBL3086984) Show SMILES CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay				J Med Chem 56: 8404-21 (2013) Article DOI: 10.1021/jm4008455 BindingDB Entry DOI: 10.7270/Q2JW8GBV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572249 ((5S)-2-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-...) Show SMILES C1C[C@]2(CN1c1ccnc3[nH]cc(-c4ccncn4)c13)CCCCN2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50442927 (CHEMBL3086994) Show SMILES Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C17H15FN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay				J Med Chem 56: 8404-21 (2013) Article DOI: 10.1021/jm4008455 BindingDB Entry DOI: 10.7270/Q2JW8GBV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572234 (2-[4-[(6S)-1,8-diazaspiro[5.5]undecan-8-yl]-1H- py...) Show SMILES C1CCC2(CCCN(C2)c2ccnc3[nH]cc(-c4ncc[nH]4)c23)NC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572239 ((6S)-8-[3-(2-pyridyl)-1H-pyrrolo[2,3-b]pyridin-4-y...) Show SMILES C1CC[C@@]2(CCCN(C2)c2ccnc3[nH]cc(-c4ccccn4)c23)NC1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572238 (2-[4-(1-ethyl-1,8-diazaspiro[5.5]undecan-8-yl)-1H-...) Show SMILES CCN1CCCCC11CCCN(C1)c1ccnc2[nH]cc(-c3ncc[nH]3)c12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50007377 (2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyr...) Show SMILES CN(C(CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Adolor Corporation Curated by ChEMBL					Assay Description Binding affinity for human Kappa opioid receptor				Bioorg Med Chem Lett 14: 5693-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.041 BindingDB Entry DOI: 10.7270/Q27D2TMP
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126827 (US8785467, 1-32) Show SMILES Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay				J Med Chem 58: 7888-94 (2015) Article DOI: 10.1021/acs.jmedchem.5b00983 BindingDB Entry DOI: 10.7270/Q26Q202C
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50254445 ((S)-2-(2,5-dioxo-2,4,5,6-tetrahydro-1H-imidazo[1,5...) Show SMILES O=C(Cn1c2cccc3NC(=O)Cn(c23)c1=O)Nc1ccc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C26H20N6O4/c33-20(12-31-19-5-1-4-18-22(19)32(25(31)36)13-21(34)29-18)28-16-7-6-14-10-26(11-15(14)9-16)17-3-2-8-27-23(17)30-24(26)35/h1-9H,10-13H2,(H,28,33)(H,29,34)(H,27,30,35)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 20: 2572-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.086 BindingDB Entry DOI: 10.7270/Q2765FFZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK beta (Homo sapiens (Human))	BDBM572240 ((6S)-1-ethyl-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3- b...) Show SMILES CCN1CCCC[C@@]11CCCN(C1)c1ccnc2[nH]cc(-c3ccncn3)c12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572243 ((5S)-2-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-...) Show SMILES C1C[C@]2(CN1c1ccnc3[nH]cc(-c4cncnc4)c13)CCCCN2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50560609 (CHEMBL4749763) Show SMILES O=c1cc(OCCCn2cc(Cn3nnc4ccccc34)nn2)c2ccccc2o1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0417	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed type inhibition of electric eel AChE assessed as inhibition constant using varying levels of acetylthiocholine as substrate by reciprocal Linew...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127477 BindingDB Entry DOI: 10.7270/Q2W099MW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase MRCK alpha (Homo sapiens (Human))	BDBM572239 ((6S)-8-[3-(2-pyridyl)-1H-pyrrolo[2,3-b]pyridin-4-y...) Show SMILES C1CC[C@@]2(CCCN(C2)c2ccnc3[nH]cc(-c4ccccn4)c23)NC1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description MRCKα, MRCKβ, ROCK1 and ROCK2 assays were performed using an IMAP fluorescence polarization assay format (Molecular Devices Inc.). 8-12 nM ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VD72PZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50442921 (CHEMBL3086985) Show SMILES Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay				J Med Chem 56: 8404-21 (2013) Article DOI: 10.1021/jm4008455 BindingDB Entry DOI: 10.7270/Q2JW8GBV
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Homo sapiens (Human))	BDBM50442924 (CHEMBL3086982) Show SMILES Cc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1 |r| Show InChI InChI=1S/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay				J Med Chem 56: 8404-21 (2013) Article DOI: 10.1021/jm4008455 BindingDB Entry DOI: 10.7270/Q2JW8GBV
					More data for this Ligand-Target Pair

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