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Target
Nitric oxide synthase, brain
Ligand
BDBM50384904
Substrate
n/a
Meas. Tech.
ChEMBL_820347 (CHEMBL2037690)
IC50
4520±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:
BDBM50384904
Synonyms:
CHEMBL2034995
Type:
Small organic molecule
Emp. Form.:
C21H26N4S
Mol. Mass.:
366.523
SMILES:
CN(C)[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(cc12)N=C(N)c1cccs1 |r,w:18.20,wU:6.9,wD:3.2,(18.44,-8.44,;16.9,-8.43,;16.14,-7.09,;16.12,-9.76,;14.58,-9.75,;13.8,-11.08,;14.56,-12.41,;16.11,-12.42,;16.88,-11.1,;13.79,-13.74,;14.7,-14.99,;13.79,-16.25,;12.31,-15.77,;10.98,-16.54,;9.65,-15.77,;9.65,-14.22,;10.98,-13.45,;12.31,-14.22,;8.31,-13.45,;6.98,-14.22,;6.98,-15.76,;5.65,-13.45,;5.63,-11.91,;4.16,-11.46,;3.27,-12.72,;4.2,-13.95,)|
Structure:
Search PDB for entries with ligand similarity: