BDBM50526372 CHEMBL4588581

SMILES: CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=YNFSNSWWKPMRND-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 50526372   

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
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50526372 (CHEMBL4588581) Show SMILES CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglo...				J Med Chem 62: 2690-2707 (2019) Article DOI: 10.1021/acs.jmedchem.8b02032
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50526372 (CHEMBL4588581) Show SMILES CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemog...				J Med Chem 62: 2690-2707 (2019) Article DOI: 10.1021/acs.jmedchem.8b02032
					More data for this Ligand-Target Pair				3D Structure (crystal)