Compile Data Set for Download or QSAR

Found 4216 hits with Last Name = 'fan' and Initial = 'h'   

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
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50162774 (ABT-199 | US11420968, Example ABT-199 | Venetoclax) Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)N(=O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hunan Provinc Curated by ChEMBL					Assay Description Inhibition of Bcl-2 (unknown origin) by TR-FRET assay				Eur J Med Chem 146: 471-482 (2018) Article DOI: 10.1016/j.ejmech.2018.01.076 BindingDB Entry DOI: 10.7270/Q2ZG6VS2
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440788 (CHEMBL2431249) Show SMILES CN1C[C@](C)(N(CC(=O)Nc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C32H32F2N6O3/c1-30(20-11-21(33)13-22(34)12-20)18-39(2)32(7-3-4-8-32)29(43)40(30)17-26(41)37-23-10-19-14-31(15-25(19)36-16-23)24-6-5-9-35-27(24)38-28(31)42/h5-6,9-13,16H,3-4,7-8,14-15,17-18H2,1-2H3,(H,37,41)(H,35,38,42)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt 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
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440782 (CHEMBL2431246) Show SMILES CN1C[C@](C)(N(CC#Cc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H31F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5,8,11,13-16,19H,3-4,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/t31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50356282 (CHEMBL1910936) Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440784 (CHEMBL2431253) Show SMILES CN1C[C@](C)(N(C\C=C\c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H33F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5-8,11,13-16,19H,3-4,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/b7-6+/t31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440791 (CHEMBL2431256) Show SMILES CN1C[C@H](N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C1(C)C)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C30H29F2N5O3/c1-29(2)28(40)37(24(15-36(29)3)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39/h4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39)/t24-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135609 (US8846000, G-2) Show SMILES CC(C)Oc1cccc2C(=O)N(CCc3nc4cc(C)ccc4c(=O)n3-c3ccc4cnn(C)c4c3)C(=O)c12 Show InChI InChI=1S/C30H27N5O4/c1-17(2)39-25-7-5-6-22-27(25)30(38)34(28(22)36)13-12-26-32-23-14-18(3)8-11-21(23)29(37)35(26)20-10-9-19-16-31-33(4)24(19)15-20/h5-11,14-17H,12-13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50125967 (CHEMBL3627846) Show SMILES Cc1ccc2c(c1)nc(CCN1C(=O)c3ccccc3C1=O)n(-c1ccc3n(C)ncc3c1)c2=O Show InChI InChI=1S/C27H21N5O3/c1-16-7-9-21-22(13-16)29-24(11-12-31-25(33)19-5-3-4-6-20(19)26(31)34)32(27(21)35)18-8-10-23-17(14-18)15-28-30(23)2/h3-10,13-15H,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.0250	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440793 (CHEMBL2431254) Show SMILES CC1(C)NC[C@H](N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C1=O)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C29H27F2N5O3/c1-28(2)27(39)36(23(14-33-28)17-8-19(30)11-20(31)9-17)15-24(37)34-21-6-5-16-12-29(13-18(16)10-21)22-4-3-7-32-25(22)35-26(29)38/h3-11,23,33H,12-15H2,1-2H3,(H,34,37)(H,32,35,38)/t23-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50385314 (CHEMBL2035981) Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C32H31F2N5O3/c1-30(21-12-22(33)14-23(34)13-21)18-36-32(8-2-3-9-32)29(42)39(30)17-26(40)37-24-7-6-19-15-31(16-20(19)11-24)25-5-4-10-35-27(25)38-28(31)41/h4-7,10-14,36H,2-3,8-9,15-18H2,1H3,(H,37,40)(H,35,38,41)/t30-,31+/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 Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440786 (CHEMBL2431251) Show SMILES CN1C[C@](C)(N(CCCc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H35F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5,8,11,13-16,19H,3-4,6-7,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/t31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440789 (CHEMBL2431248) Show SMILES CN1C[C@](C)(N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H33F2N5O3/c1-31(22-13-23(34)15-24(35)14-22)19-39(2)33(9-3-4-10-33)30(43)40(31)18-27(41)37-25-8-7-20-16-32(17-21(20)12-25)26-6-5-11-36-28(26)38-29(32)42/h5-8,11-15H,3-4,9-10,16-19H2,1-2H3,(H,37,41)(H,36,38,42)/t31-,32+/m0/s1	PDB UniProtKB/SwissProt 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
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135597 (US8846000, 1-13) Show SMILES COc1ccc2c(c1)nc(CCN1C(=O)c3cccc(OC(C)C)c3C1=O)n(-c1ccc3cc[nH]c3c1)c2=O Show InChI InChI=1S/C30H26N4O5/c1-17(2)39-25-6-4-5-22-27(25)30(37)33(28(22)35)14-12-26-32-24-16-20(38-3)9-10-21(24)29(36)34(26)19-8-7-18-11-13-31-23(18)15-19/h4-11,13,15-17,31H,12,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440790 (CHEMBL2431247) Show SMILES CN1C[C@](C)(N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C1(C)C)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C31H31F2N5O3/c1-29(2)28(41)38(30(3,17-37(29)4)20-11-21(32)13-22(33)12-20)16-25(39)35-23-8-7-18-14-31(15-19(18)10-23)24-6-5-9-34-26(24)36-27(31)40/h5-13H,14-17H2,1-4H3,(H,35,39)(H,34,36,40)/t30-,31+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Beta-galactosidase (Escherichia coli)	BDBM50140062 (CHEMBL3359672) Show SMILES Cc1ccc(C\N=C2/N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C14H20N2O4/c1-8-2-4-9(5-3-8)6-15-14-13(20)12(19)11(18)10(7-17)16-14/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,16)/t10-,11+,12+,13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitrophenyl-beta-D-galactopyranoside substrate hydrolysis by UV/Vis spect...				Bioorg Med Chem 24: 661-71 (2016) Article DOI: 10.1016/j.bmc.2015.12.034 BindingDB Entry DOI: 10.7270/Q20P11WZ
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135600 (US8846000, 1-16) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(c3C2=O)-c2ccncc2)nc2ccccc2c1=O Show InChI InChI=1S/C30H22N4O4/c1-38-21-11-9-20(10-12-21)34-26(32-25-8-3-2-5-23(25)29(34)36)15-18-33-28(35)24-7-4-6-22(27(24)30(33)37)19-13-16-31-17-14-19/h2-14,16-17H,15,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0720	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135600 (US8846000, 1-16) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(c3C2=O)-c2ccncc2)nc2ccccc2c1=O Show InChI InChI=1S/C30H22N4O4/c1-38-21-11-9-20(10-12-21)34-26(32-25-8-3-2-5-23(25)29(34)36)15-18-33-28(35)24-7-4-6-22(27(24)30(33)37)19-13-16-31-17-14-19/h2-14,16-17H,15,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135598 (US8846000, 1-14) Show SMILES COc1ccc2c(c1)nc(CCN1C(=O)c3cccc(OC(C)C)c3C1=O)n(-c1cccc(C)c1)c2=O Show InChI InChI=1S/C29H27N3O5/c1-17(2)37-24-10-6-9-22-26(24)29(35)31(27(22)33)14-13-25-30-23-16-20(36-4)11-12-21(23)28(34)32(25)19-8-5-7-18(3)15-19/h5-12,15-17H,13-14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440785 (CHEMBL2431252) Show SMILES CN1C[C@](C)(N(C\C=C\c2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C34H34F2N4O2/c1-32(25-16-26(35)18-27(36)17-25)21-39(2)34(11-3-4-12-34)31(42)40(32)14-6-7-22-9-10-23-19-33(20-24(23)15-22)28-8-5-13-37-29(28)38-30(33)41/h5-10,13,15-18H,3-4,11-12,14,19-21H2,1-2H3,(H,37,38,41)/b7-6+/t32-,33+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135606 (US8846000, 1-24) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2cc(C)ccc2c1=O Show InChI InChI=1S/C29H27N3O5/c1-17(2)37-24-7-5-6-22-26(24)29(35)31(27(22)33)15-14-25-30-23-16-18(3)8-13-21(23)28(34)32(25)19-9-11-20(36-4)12-10-19/h5-13,16-17H,14-15H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135608 (US8846000, G-1) Show SMILES CC(C)Oc1cccc2C(=O)N(CCc3nc4cc(C)ccc4c(=O)n3-c3ccc4cn[nH]c4c3)C(=O)c12 Show InChI InChI=1S/C29H25N5O4/c1-16(2)38-24-6-4-5-21-26(24)29(37)33(27(21)35)12-11-25-31-23-13-17(3)7-10-20(23)28(36)34(25)19-9-8-18-15-30-32-22(18)14-19/h4-10,13-16H,11-12H2,1-3H3,(H,30,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440783 (CHEMBL2429882) Show SMILES CN1C[C@](C)(N(CC#Cc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C34H32F2N4O2/c1-32(25-16-26(35)18-27(36)17-25)21-39(2)34(11-3-4-12-34)31(42)40(32)14-6-7-22-9-10-23-19-33(20-24(23)15-22)28-8-5-13-37-29(28)38-30(33)41/h5,8-10,13,15-18H,3-4,11-12,14,19-21H2,1-2H3,(H,37,38,41)/t32-,33+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440792 (CHEMBL2431255) Show SMILES CC1(C)NC[C@](C)(N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C1=O)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C30H29F2N5O3/c1-28(2)27(40)37(29(3,16-34-28)19-10-20(31)12-21(32)11-19)15-24(38)35-22-7-6-17-13-30(14-18(17)9-22)23-5-4-8-33-25(23)36-26(30)39/h4-12,34H,13-16H2,1-3H3,(H,35,38)(H,33,36,39)/t29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135614 (US8846000, D-7) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.150	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135614 (US8846000, D-7) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135596 (US8846000, 1-12) Show SMILES CC(C)Oc1cccc2C(=O)N(CCc3nc4ccccc4c(=O)n3-c3ccc(OCCF)cc3)C(=O)c12 Show InChI InChI=1S/C29H26FN3O5/c1-18(2)38-24-9-5-7-22-26(24)29(36)32(27(22)34)16-14-25-31-23-8-4-3-6-21(23)28(35)33(25)19-10-12-20(13-11-19)37-17-15-30/h3-13,18H,14-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135613 (US8846000, D-6) Show SMILES CC(C)Oc1cccc2C(=O)N(CCc3nc4ccccc4c(=O)n3-c3ccc(O)cc3)C(=O)c12 Show InChI InChI=1S/C27H23N3O5/c1-16(2)35-22-9-5-7-20-24(22)27(34)29(25(20)32)15-14-23-28-21-8-4-3-6-19(21)26(33)30(23)17-10-12-18(31)13-11-17/h3-13,16,31H,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135595 (US8846000, 1-11) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2ncccc2c1=O Show InChI InChI=1S/C27H24N4O5/c1-16(2)36-21-8-4-6-19-23(21)27(34)30(25(19)32)15-13-22-29-24-20(7-5-14-28-24)26(33)31(22)17-9-11-18(35-3)12-10-17/h4-12,14,16H,13,15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.370	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135599 (US8846000, 1-15) Show SMILES CC(C)Oc1cccc2C(=O)N(CCc3nc4ncccc4c(=O)n3-c3ccc4cn[nH]c4c3)C(=O)c12 Show InChI InChI=1S/C27H22N6O4/c1-15(2)37-21-7-3-5-18-23(21)27(36)32(25(18)34)12-10-22-30-24-19(6-4-11-28-24)26(35)33(22)17-9-8-16-14-29-31-20(16)13-17/h3-9,11,13-15H,10,12H2,1-2H3,(H,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50440787 (CHEMBL2431250) Show SMILES CN1C[C@](C)(N(CCCc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C34H36F2N4O2/c1-32(25-16-26(35)18-27(36)17-25)21-39(2)34(11-3-4-12-34)31(42)40(32)14-6-7-22-9-10-23-19-33(20-24(23)15-22)28-8-5-13-37-29(28)38-30(33)41/h5,8-10,13,15-18H,3-4,6-7,11-12,14,19-21H2,1-2H3,(H,37,38,41)/t32-,33+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135595 (US8846000, 1-11) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2ncccc2c1=O Show InChI InChI=1S/C27H24N4O5/c1-16(2)36-21-8-4-6-19-23(21)27(34)30(25(19)32)15-13-22-29-24-20(7-5-14-28-24)26(33)31(22)17-9-11-18(35-3)12-10-17/h4-12,14,16H,13,15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135591 (US8846000, 1-7) Show SMILES COc1ccc2c(c1)nc(CCN1C(=O)c3cccc(OC)c3C1=O)n(-c1cccc(C)c1)c2=O Show InChI InChI=1S/C27H23N3O5/c1-16-6-4-7-17(14-16)30-23(28-21-15-18(34-2)10-11-19(21)26(30)32)12-13-29-25(31)20-8-5-9-22(35-3)24(20)27(29)33/h4-11,14-15H,12-13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50224431 (CHEMBL236593 | MK-0974 | N-[(3R,6S)-6-(2,3-difluor...) Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CC(F)(F)F)C2)c1F Show InChI InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labortories Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells				ACS Med Chem Lett 4: 863-8 (2013) Article DOI: 10.1021/ml400199p BindingDB Entry DOI: 10.7270/Q25D8T8V
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135602 (US8846000, 1-19) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OCC(F)(F)F)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C27H20F3N3O5/c1-37-17-11-9-16(10-12-17)33-22(31-20-7-3-2-5-18(20)25(33)35)13-14-32-24(34)19-6-4-8-21(23(19)26(32)36)38-15-27(28,29)30/h2-12H,13-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Missouri-Columbia Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane				Bioorg Med Chem 19: 1852-9 (2011) Article DOI: 10.1016/j.bmc.2011.02.006 BindingDB Entry DOI: 10.7270/Q2K64JC1
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135612 (US8846000, D-5) Show SMILES CC(C)Oc1cccc2C(=O)N(CCc3nc4ccccc4c(=O)n3-c3ccc(OCc4ccccc4)cc3)C(=O)c12 Show InChI InChI=1S/C34H29N3O5/c1-22(2)42-29-14-8-12-27-31(29)34(40)36(32(27)38)20-19-30-35-28-13-7-6-11-26(28)33(39)37(30)24-15-17-25(18-16-24)41-21-23-9-4-3-5-10-23/h3-18,22H,19-21H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50398004 (CHEMBL2180401) Show SMILES COc1cccc2C(=O)N(CCc3nc4ccccc4c(=O)n3-c3ccc4cnn(C)c4c3)C(=O)c12 Show InChI InChI=1S/C27H21N5O4/c1-30-21-14-17(11-10-16(21)15-28-30)32-23(29-20-8-4-3-6-18(20)26(32)34)12-13-31-25(33)19-7-5-9-22(36-2)24(19)27(31)35/h3-11,14-15H,12-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135604 (US8846000, 1-21) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC4CCC4)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C29H25N3O5/c1-36-19-14-12-18(13-15-19)32-25(30-23-10-3-2-8-21(23)28(32)34)16-17-31-27(33)22-9-5-11-24(26(22)29(31)35)37-20-6-4-7-20/h2-3,5,8-15,20H,4,6-7,16-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50270877 ((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...) Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hunan Provinc Curated by ChEMBL					Assay Description Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay				Eur J Med Chem 146: 471-482 (2018) Article DOI: 10.1016/j.ejmech.2018.01.076 BindingDB Entry DOI: 10.7270/Q2ZG6VS2
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50126108 (CHEMBL3627840) Show SMILES CCOc1cccc2C(=O)N(CCc3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)C(=O)c12 Show InChI InChI=1S/C27H23N3O5/c1-3-35-22-10-6-8-20-24(22)27(33)29(25(20)31)16-15-23-28-21-9-5-4-7-19(21)26(32)30(23)17-11-13-18(34-2)14-12-17/h4-14H,3,15-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50304179 (CHEMBL4159388) Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)C(CCCn3c12)c1cc(C(O)=O)c2ccn(C)c2c1 |(.79,-3.59,;2.26,-3.11,;2.73,-1.65,;4.27,-1.65,;5.18,-.4,;4.75,-3.11,;6.22,-3.59,;3.51,-4.02,;3.51,-5.56,;2.19,-6.34,;.85,-5.57,;2.19,-7.88,;3.51,-8.64,;4.85,-7.87,;6.31,-8.34,;7.07,-9.67,;6.3,-11,;7.06,-12.34,;6.28,-13.67,;7.04,-15.01,;8.58,-15.01,;9.34,-16.34,;10.88,-16.34,;8.57,-17.68,;9.33,-19.02,;7.02,-17.67,;6.24,-19,;6.26,-16.33,;7.21,-7.09,;8.75,-7.15,;9.36,-8.57,;9.76,-5.98,;9.46,-4.47,;8.11,-3.75,;6.7,-4.37,;6.3,-5.86,;4.84,-6.34,;11.24,-6.38,;12.32,-5.29,;13.81,-5.69,;14.9,-4.6,;16.39,-5.01,;14.51,-3.12,;14.21,-7.18,;15.58,-7.88,;15.34,-9.4,;13.82,-9.64,;13.13,-11.01,;13.12,-8.27,;11.64,-7.87,)| Show InChI InChI=1S/C40H40Cl2N4O4/c1-21-17-26(18-22(2)36(21)42)50-16-8-10-29-30-11-12-32(41)35(34-23(3)43-45(6)24(34)4)37(30)46-14-7-9-27(39(47)38(29)46)25-19-31(40(48)49)28-13-15-44(5)33(28)20-25/h11-13,15,17-20,27H,7-10,14,16H2,1-6H3,(H,48,49)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hunan Provinc Curated by ChEMBL					Assay Description Inhibition of His6 tagged MBP fused Mcl-1 (unknown origin) after 0.5 hrs by fluorescence polarization assay				Eur J Med Chem 146: 471-482 (2018) Article DOI: 10.1016/j.ejmech.2018.01.076 BindingDB Entry DOI: 10.7270/Q2ZG6VS2
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50270877 ((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...) Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hunan Provinc Curated by ChEMBL					Assay Description Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay				Eur J Med Chem 146: 471-482 (2018) Article DOI: 10.1016/j.ejmech.2018.01.076 BindingDB Entry DOI: 10.7270/Q2ZG6VS2
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135592 (US8846000, 1-8) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC)c3C2=O)nc2cc(C)ccc2c1=O Show InChI InChI=1S/C27H23N3O5/c1-16-7-12-19-21(15-16)28-23(30(26(19)32)17-8-10-18(34-2)11-9-17)13-14-29-25(31)20-5-4-6-22(35-3)24(20)27(29)33/h4-12,15H,13-14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Beta-galactosidase (Escherichia coli)	BDBM50140061 (CHEMBL3752112) Show SMILES Cc1ccc(CNC2=N[C@H](CO)[C@H](O)[C@H](O)C2)cc1 |r,t:7| Show InChI InChI=1S/C14H20N2O3/c1-9-2-4-10(5-3-9)7-15-13-6-12(18)14(19)11(8-17)16-13/h2-5,11-12,14,17-19H,6-8H2,1H3,(H,15,16)/t11-,12-,14+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas Curated by ChEMBL					Assay Description Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitrophenyl-beta-D-galactopyranoside substrate hydrolysis by UV/Vis spect...				Bioorg Med Chem 24: 661-71 (2016) Article DOI: 10.1016/j.bmc.2015.12.034 BindingDB Entry DOI: 10.7270/Q20P11WZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Homo sapiens (Human))	BDBM50206243 (CHEMBL3918431) Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in HEK293 cell membranes incubated for 2 hrs and measured by gamma countin...				ACS Med Chem Lett 8: 366-371 (2017) Article DOI: 10.1021/acsmedchemlett.7b00032 BindingDB Entry DOI: 10.7270/Q2S46V8B
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135603 (US8846000, 1-20) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OCC4CC4)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C29H25N3O5/c1-36-20-13-11-19(12-14-20)32-25(30-23-7-3-2-5-21(23)28(32)34)15-16-31-27(33)22-6-4-8-24(26(22)29(31)35)37-17-18-9-10-18/h2-8,11-14,18H,9-10,15-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50067499 ((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...) Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18| Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University School of Medicine Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting				Eur J Med Chem 44: 593-608 (2009) Article DOI: 10.1016/j.ejmech.2008.03.040 BindingDB Entry DOI: 10.7270/Q2K35TFK
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM135611 (US8846000, C-2) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(-c4ncco4)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C28H20N4O5/c1-36-18-11-9-17(10-12-18)32-23(30-22-8-3-2-5-19(22)27(32)34)13-15-31-26(33)21-7-4-6-20(24(21)28(31)35)25-29-14-16-37-25/h2-12,14,16H,13,15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8846000 (2014) BindingDB Entry DOI: 10.7270/Q2X63KM9
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50126110 (CHEMBL3627843) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(-c4nccs4)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C28H20N4O4S/c1-36-18-11-9-17(10-12-18)32-23(30-22-8-3-2-5-19(22)27(32)34)13-15-31-26(33)21-7-4-6-20(24(21)28(31)35)25-29-14-16-37-25/h2-12,14,16H,13,15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.80	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50398008 (CHEMBL2180426) Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC)c3C2=O)nc2ccccc2c1=O Show InChI InChI=1S/C26H21N3O5/c1-33-17-12-10-16(11-13-17)29-22(27-20-8-4-3-6-18(20)25(29)31)14-15-28-24(30)19-7-5-9-21(34-2)23(19)26(28)32/h3-13H,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	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)				Bioorg Med Chem Lett 25: 4893-8 (2015) Article DOI: 10.1016/j.bmcl.2015.05.080 BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
					More data for this Ligand-Target Pair

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