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Target
Nitric oxide synthase, endothelial
Ligand
BDBM50401272
Substrate
n/a
Meas. Tech.
ChEMBL_882958 (CHEMBL2209792)
IC50
4080±n/a nM
Citation
 Annedi, SC; Maddaford, SP; Ramnauth, J; Renton, P; Rybak, T; Silverman, S; Rakhit, S; Mladenova, G; Dove, P; Andrews, JS; Zhang, D; Porreca, F Discovery of a potent, orally bioavailable and highly selective human neuronal nitric oxide synthase (nNOS) inhibitor, N-(1-(piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide as a pre-clinical development candidate for the treatment of migraine. Eur J Med Chem 55:94-107 (2012) [PubMed]  Article 
Target
Name:
Nitric oxide synthase, endothelial
Synonyms:
Constitutive NOS | EC-NOS | Endothelial NOS | Endothelial nitric oxide synthase | NOS type III | NOS3 | NOS3_HUMAN | NOSIII | Nitric oxide synthase (inducible and endothelial) | Nitric oxide synthase, endothelial (eNOS) | Nitric-oxide synthase (endothelial and brain) | cNOS | eNOS
Type:
Enzyme Catalytic Domain
Mol. Mass.:
133297.84
Organism:
Homo sapiens (Human)
Description:
P29474
Residue:
1203
Sequence:
MGNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDDPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWKGSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRLFRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSPRPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFCAFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAARDIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILVRLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPPPGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYEEWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLAYRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPFRGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREPDNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDEAGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTNSP
  
Inhibitor
Name:
BDBM50401272
Synonyms:
CHEMBL3142587
Type:
Small organic molecule
Emp. Form.:
C20H28Cl2N4S
Mol. Mass.:
427.434
SMILES:
Cl.Cl.CNC1CCC(CC1)N1CCc2cc(NC(=N)c3cccs3)ccc12 |(47.17,-50.39,;48.51,-54.45,;43.8,-61.64,;44.83,-60.5,;44.36,-59.03,;42.86,-58.7,;42.39,-57.24,;43.42,-56.11,;44.93,-56.42,;45.4,-57.89,;42.94,-54.64,;43.85,-53.39,;42.94,-52.13,;41.47,-52.61,;40.13,-51.85,;38.8,-52.62,;37.47,-51.85,;36.14,-52.62,;36.14,-54.16,;34.8,-51.85,;34.78,-50.3,;33.3,-49.86,;32.42,-51.12,;33.36,-52.35,;38.8,-54.16,;40.14,-54.93,;41.47,-54.16,)|
Structure:
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