BDBM50301042 CHEMBL572097::N-((2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl)-2-(isoquinolin-3-ylamino)-2-methylpropanamide

SMILES: C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N

InChI Key: InChIKey=ZLUIJMJNGMMQKT-CCLHPLFOSA-N

Data: 2 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50301042   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50301042 (CHEMBL572097 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...) Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r| Show InChI InChI=1S/C30H29ClN4O/c1-20(27(16-21-11-13-26(31)14-12-21)24-10-6-7-22(15-24)18-32)34-29(36)30(2,3)35-28-17-23-8-4-5-9-25(23)19-33-28/h4-15,17,19-20,27H,16H2,1-3H3,(H,33,35)(H,34,36)/t20-,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 19: 5195-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.046 BindingDB Entry DOI: 10.7270/Q2028RMH
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50301042 (CHEMBL572097 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...) Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r| Show InChI InChI=1S/C30H29ClN4O/c1-20(27(16-21-11-13-26(31)14-12-21)24-10-6-7-22(15-24)18-32)34-29(36)30(2,3)35-28-17-23-8-4-5-9-25(23)19-33-28/h4-15,17,19-20,27H,16H2,1-3H3,(H,33,35)(H,34,36)/t20-,27+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.90	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay				Bioorg Med Chem Lett 19: 5195-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.046 BindingDB Entry DOI: 10.7270/Q2028RMH
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50301042 (CHEMBL572097 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...) Show SMILES C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r| Show InChI InChI=1S/C30H29ClN4O/c1-20(27(16-21-11-13-26(31)14-12-21)24-10-6-7-22(15-24)18-32)34-29(36)30(2,3)35-28-17-23-8-4-5-9-25(23)19-33-28/h4-15,17,19-20,27H,16H2,1-3H3,(H,33,35)(H,34,36)/t20-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	117	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell				Bioorg Med Chem Lett 19: 5195-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.046 BindingDB Entry DOI: 10.7270/Q2028RMH
					More data for this Ligand-Target Pair