Reaction Details Report a problem with these data
Target
Nitric oxide synthase, endothelial
Ligand
BDBM50328814
Substrate
n/a
Meas. Tech.
ChEMBL_673781 (CHEMBL1274958)
Ki
19000±n/a nM
Citation
 Xue, F; Li, H; Fang, J; Roman, LJ; Martásek, P; Poulos, TL; Silverman, RB Peripheral but crucial: a hydrophobic pocket (Tyr(706), Leu(337), and Met(336)) for potent and selective inhibition of neuronal nitric oxide synthase. Bioorg Med Chem Lett 20:6258-61 (2010) [PubMed]  Article 
Target
Name:
Nitric oxide synthase, endothelial
Synonyms:
Constitutive NOS | Endothelial NOS | Endothelial nitric oxide synthase | Endothelial nitric-oxide synthase (eNOS) | NOS type III | NOS3 | NOS3_BOVIN | Nitric oxide synthase, endothelial (eNOS) | Nitric-oxide synthase, endothelial | cNOS
Type:
Enzyme
Mol. Mass.:
133292.26
Organism:
Bos taurus (bovine)
Description:
Recombinant eNOS overexpressed in E. coli was used in enzyme assays.
Residue:
1205
Sequence:
MGNLKSVGQEPGPPCGLGLGLGLGLCGKQGPASPAPEPSRAPAPATPHAPDHSPAPNSPTLTRPPEGPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRCCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPWKGSATKGAGITRKKTFKEVANAVKISASLMGTLMAKRVKATILYASETGRAQSYAQQLGRLFRKAFDPRVLCMDEYDVVSLEHEALVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSPRPEQHKSYKIRFNSVSCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFCAFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAKAAFQASCETFCVGEEAKAAAQDIFSPKRSWKRQRYRLSTQAEGLQLLPGLIHVHRRKMFQATVLSVENLQSSKSTRATILVRLDTAGQEGLQYQPGDHIGICPPNRPGLVEALLSRVEDPPPPTESVAVEQLEKGSPGGPPPSWVRDPRLPPCTLRQALTFFLDITSPPSPRLLRLLSTLAEEPSEQQELETLSQDPRRYEEWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPNAHPGEVHLTVAVLAYRTQDGLGPLHYGVCSTWLSQLKTGDPVPCFIRGAPSFRLPPDPYVPCILVGPGTGIAPFRGFWQERLHDIESKGLQPAPMTLVFGCRCSQLDHLYRDEVQDAQERGVFGRVLTAFSREPDSPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATSVLQTVQRILATEGDMELDEAGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERHLRGAVPWAFDPPGPDTPGP
  
Inhibitor
Name:
BDBM50328814
Synonyms:
(+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | 6-(((3R,4R)-4-(2-(3-fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | 6-{{(3''R,4''R)-3''-[2''''-(3''''''-Fluorophenethylamino)ethoxy]pyrrolidin-4''-yl}methyl}-4-methylpyridin-2-amine Trihydrochloride | CHEMBL1278132 | CHEMBL607146 | US9212144, 2
Type:
Small organic molecule
Emp. Form.:
C21H29FN4O
Mol. Mass.:
372.4796
SMILES:
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1 |r|
Structure:
Search PDB for entries with ligand similarity: