BDBM50054139 (R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic acid sec-butyl-methyl-amide

SMILES: CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl

InChI Key: InChIKey=RAVIZVQZGXBOQO-CQSZACIVSA-N

Data: 5 KI  1 IC50

PDB links: 3 PDB IDs match this monomer.

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 6 hits for monomerid = 50054139   

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
Peripheral-Type Benzodiazepine Receptor (Rattus norvegicus (rat))	BDBM50054139 ((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...) Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Radiological Sciences Curated by ChEMBL					Assay Description Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate after 30 mins by gamma counting				J Med Chem 54: 6040-9 (2011) Article DOI: 10.1021/jm200516a BindingDB Entry DOI: 10.7270/Q2C53N16
					More data for this Ligand-Target Pair				3D Structure (crystal)
Translocator protein (Homo sapiens (Human))	BDBM50054139 ((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...) Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Macquarie University Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells after 90 mins by scintillation counting method				J Med Chem 62: 8235-8248 (2019) Article DOI: 10.1021/acs.jmedchem.9b00980
					More data for this Ligand-Target Pair
Translocator protein (Homo sapiens (Human))	BDBM50054139 ((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...) Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Macquarie University Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method				J Med Chem 62: 8235-8248 (2019) Article DOI: 10.1021/acs.jmedchem.9b00980
					More data for this Ligand-Target Pair
Translocator protein (Homo sapiens (Human))	BDBM50054139 ((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...) Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Macquarie University Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method				J Med Chem 62: 8235-8248 (2019) Article DOI: 10.1021/acs.jmedchem.9b00980
					More data for this Ligand-Target Pair
Translocator protein (Homo sapiens (Human))	BDBM50054139 ((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...) Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Macquarie University Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method				J Med Chem 62: 8235-8248 (2019) Article DOI: 10.1021/acs.jmedchem.9b00980
					More data for this Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor (Rattus norvegicus (rat))	BDBM50054139 ((R)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic a...) Show SMILES CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi Magna Graecia di Catanzaro Curated by ChEMBL					Assay Description Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex				J Med Chem 44: 1134-50 (2001) BindingDB Entry DOI: 10.7270/Q2G161KM
					More data for this Ligand-Target Pair				3D Structure (crystal)