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Target
Nitric oxide synthase, brain
Ligand
BDBM50384898
Substrate
n/a
Meas. Tech.
ChEMBL_820347 (CHEMBL2037690)
IC50
540±n/a nM
Citation
 Mladenova, G; Annedi, SC; Ramnauth, J; Maddaford, SP; Rakhit, S; Andrews, JS; Zhang, D; Porreca, F First-in-class, dual-action, 3,5-disubstituted indole derivatives having human nitric oxide synthase (nNOS) and norepinephrine reuptake inhibitory (NERI) activity for the treatment of neuropathic pain. J Med Chem 55:3488-501 (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:
BDBM50384898
Synonyms:
CHEMBL2036270
Type:
Small organic molecule
Emp. Form.:
C21H26N4S
Mol. Mass.:
366.523
SMILES:
CCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wD:6.9,3.2,(9.61,2.88,;8.83,1.56,;7.29,1.57,;6.51,.24,;4.97,.25,;4.18,-1.08,;4.94,-2.41,;6.49,-2.42,;7.27,-1.1,;4.17,-3.74,;5.08,-4.99,;4.17,-6.25,;2.7,-5.77,;1.36,-6.54,;.03,-5.77,;.03,-4.22,;1.36,-3.45,;2.7,-4.22,;-1.3,-3.45,;-2.63,-4.22,;-2.63,-5.76,;-3.97,-3.45,;-3.99,-1.91,;-5.46,-1.46,;-6.34,-2.72,;-5.42,-3.95,)|
Structure:
Search PDB for entries with ligand similarity: