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Target
Nitric oxide synthase, brain
Ligand
BDBM50365341
Substrate
n/a
Meas. Tech.
ChEMBL_806489 (CHEMBL1959528)
IC50
5750±n/a nM
Citation
 Annedi, SC; Ramnauth, J; Maddaford, SP; Renton, P; Rakhit, S; Mladenova, G; Dove, P; Silverman, S; Andrews, JS; Felice, MD; Porreca, F Discovery of cis-N-(1-(4-(methylamino)cyclohexyl)indolin-6-yl)thiophene-2-carboximidamide: a 1,6-disubstituted indoline derivative as a highly selective inhibitor of human neuronal nitric oxide synthase (nNOS) without any cardiovascular liabilities. J Med Chem 55:943-55 (2012) [PubMed]  Article
Target
Name:
Nitric oxide synthase, brain
Synonyms:
Constitutive NOS | N-NOS | NC-NOS | NOS type I | NOS type I nNOS | NOS1 | NOS1_HUMAN | Neuronal NOS | Neuronal nitric oxide synthase | Nitric oxide synthase, brain (nNOS) | Nitric oxide synthase, neuronal (nNOS) | Peptidyl-cysteine S-nitrosylase NOS1 | bNOS | nNOS
Type:
Homodimer
Mol. Mass.:
160985.98
Organism:
Homo sapiens (Human)
Description:
P29475
Residue:
1434
Sequence:
MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQAGDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTIRVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAPRPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQVDRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPSKCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCEIFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQEERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANNSLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGVISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEYEEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAEDAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS
  
Inhibitor
Name:
BDBM50365341
Synonyms:
CHEMBL1956110
Type:
Small organic molecule
Emp. Form.:
C20H25FN4S
Mol. Mass.:
372.503
SMILES:
CN[C@H]1CC[C@@H](CC1)N1CCc2cc(F)c(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:2.1,wD:5.8,(10.87,-4.48,;12.2,-3.71,;12.2,-2.17,;10.87,-1.4,;10.87,.13,;12.21,.91,;13.54,.14,;13.54,-1.4,;12.21,2.45,;13.12,3.7,;12.21,4.96,;10.73,4.48,;9.4,5.24,;8.07,4.47,;6.74,5.24,;8.07,2.93,;9.4,2.16,;10.73,2.93,;6.73,2.16,;5.4,2.93,;5.4,4.47,;4.07,2.16,;2.66,2.79,;1.63,1.65,;2.4,.32,;3.91,.64,)|
Structure:
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