Reaction Details Report a problem with these data
Target
Acetylcholine receptor subunit alpha/beta/delta/epsilon
Ligand
BDBM50235306
Substrate
n/a
Meas. Tech.
ChEMBL_1655336 (CHEMBL4004702)
EC50
>100000±n/a nM
Citation
 King, D; Iwuagwu, C; Cook, J; McDonald, IM; Mate, R; Zusi, FC; Hill, MD; Fang, H; Zhao, R; Wang, B; Easton, AE; Miller, R; Post-Munson, D; Knox, RJ; Gallagher, L; Westphal, R; Molski, T; Fan, J; Clarke, W; Benitex, Y; Lentz, KA; Denton, R; Morgan, D; Zaczek, R; Lodge, NJ; Bristow, LJ; Macor, JE; Olson, RE BMS-933043, a Selectivea7 nAChR Partial Agonist for the Treatment of Cognitive Deficits Associated with Schizophrenia. ACS Med Chem Lett 8:366-371 (2017) [PubMed]  Article 
Target
Name:
Acetylcholine receptor subunit alpha/beta/delta/epsilon
Synonyms:
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1636037
Components:
This complex has 4 components.
Component 1
Name:
Acetylcholine receptor subunit beta
Synonyms:
ACHB_RAT | Acetylcholine receptor subunit beta | Acrb | Chrnb1
Type:
PROTEIN
Mol. Mass.:
57017.04
Organism:
Rattus norvegicus
Description:
ChEMBL_117053
Residue:
501
Sequence:
MALGALLLILGILGTPLAPGARGSEAEGQLLKKLFSDYDSSVRPAQEVGDRVGVSIGLTLAQLISLNEKDEEMSTKVYLDLEWTDYRLSWDPAEHDGIESLRVTAESVWLPDVVLLNNNDGNFDVALDINVVVSFEGSVRWQPPGLYRSSCSIQVTYFPFDWQNCTMVFSSYSYDSSEVSLKTGPDPDGQERQEIYIHEGTFIENGQWEIIHKPSRLIHLPGDRRGGKEGHREEVIFYLIIRRKPLFYLVNVIAPCILITLLAIFVFYLPPDAGEKMGLSIFALLTLTVFLLLLADKVPETSLAVPIIIKYLMFTMILVTFSVILSVVVLNLHHRSPHTHQMPFWVRQIFIHKLPPYLGLKRPKPERDQLPEPHHSFSPRSGWGRGTDEYFIRKPPCDFLFPKLNRFQPESPAPDLRRFIDGPPRAVGLPQELREVISSISYMARQLQEQEDHDALKEDWQFVAMVVDRLFLWTFIVFTSVGTLVIFLDATYHLPPPEPFP
  
Component 2
Name:
Acetylcholine receptor subunit alpha
Synonyms:
ACHA_RAT | Acetylcholine receptor subunit alpha | Acra | Cholinergic, Nicotinic Alpha1Beta1DeltaGamma | Chrna1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
51863.95
Organism:
RAT
Description:
Cholinergic, Nicotinic Alpha1Beta1DeltaGamma 0 RAT::P25108
Residue:
457
Sequence:
MELTAVLLLLGLCSAGTVLGSEHETRLVAKLFKDYSSVVRPVGDHREIVQVTVGLQLIQLINVDEVNQIVTTNVRLKQQWVDYNLKWNPDDYGGVKKIHIPSEKIWRPDVVLYNNADGDFAIVKFTKVLLDYTGHITWTPPAIFKSYCEIIVTHFPFDEQNCSMKLGTWTYDGSVVAINPESDQPDLSNFMESGEWVIKEARGWKHWVFYSCCPNTPYLDITYHFVMQRLPLYFIVNVIIPCLLFSFLTSLVFYLPTDSGEKMTLSISVLLSLTVFLLVIVELIPSTSSAVPLIGKYMLFTMVFVIASIIITVIVINTHHRSPSTHIMPEWVRKVFIDTIPNIMFFSTMKRPSRDKQEKRIFTEDIDISDISGKPGPPPMGFHSPLIKHPEVKSAIEGVKYIAETMKSDQESNNASEEWKYVAMVMDHILLGVFMLVCLIGTLAVFAGRLIELHQQG
  
Component 3
Name:
Acetylcholine receptor subunit delta
Synonyms:
ACHD_RAT | Acetylcholine receptor subunit delta | Acrd | Chrnd
Type:
PROTEIN
Mol. Mass.:
58877.21
Organism:
Rattus norvegicus
Description:
ChEMBL_117053
Residue:
517
Sequence:
MAGPVPTLGLLAALVVCGSWGLNEEQRLIQHLFEEKGYNKELRPVARKEDIVDVALSLTLSNLISLKEVEETLTTNVWIDHAWIDSRLQWNANEFGNITVLRLPSDMVWLPEIVLENNNDGSFQISYACNVLVSDSGHVTWLPPAIFRSSCPISVTYFPFDWQNCSLKFSSLKYTAKEIRLSLKQEEEDNRSYPIEWIIIDPEGFTENGEWEIVHRAAKVNVDPSVPMDSTNHQDVTFYLIIRRKPLFYIINILVPCVLISFMINLVFYLPGDCGEKTSVAISVLLAQSVFLLLISKRLPATSMAIPLVGKFLLFGMVLVTMVVVICVIVLNIHFRTPSTHVLSEGVKKFFLETLPKLLHMSRPEEEDPGPRALIRRTSSLGYISKAEEYFSLKSRSDLMFEKQSERHGLARRLTTARKPPASSEQVQQELFNEMKPAVDGANFIVNHMRDQNSYNEEKDNWNQVARTVDRLCLFVVTPVMVVGTAWIFLQGVYNQPPPQPFPGDPFSYDEQDRRFI
  
Component 4
Name:
Acetylcholine receptor subunit epsilon
Synonyms:
ACHE_RAT | Acetylcholine receptor protein epsilon chain | Achre | Chrne
Type:
PROTEIN
Mol. Mass.:
54930.09
Organism:
Rattus norvegicus
Description:
ChEMBL_1292388
Residue:
494
Sequence:
MTMALLGTLLLLALFGRSQGKNEELSLYHHLFDNYDPECRPVRRPEDTVTITLKVTLTNLISLNEKEETLTTSVWIGIEWQDYRLNFSKDDFAGVEILRVPSEHVWLPEIVLENNIDGQFGVAYDCNVLVYEGGSVSWLPPAIYRSTCAVEVTYFPFDWQNCSLIFRSQTYNAEEVELIFAVDDDGNAINKIDIDTAAFTENGEWAIDYCPGMIRHYEGGSTEDPGETDVIYTLIIRRKPLFYVINIIVPCVLISGLVLLAYFLPAQAGGQKCTVSINVLLAQTVFLFLIAQKIPETSLSVPLLGRYLIFVMVVATLIVMNCVIVLNVSLRTPTTHATSPRLRQILLELLPRLLGLSPPPEDPGAASPARRASSVGILLRAEELILKKPRSELVFEGQRHRHGTWTAAALCQNLGAAAPEVRCCVDAVNFVAESTRDQEATGEELSDWVRMGKALDNVCFWAALVLFSVGSTLIFLGGYFNQVPDLPYPPCIQP
  
Inhibitor
Name:
BDBM50235306
Synonyms:
CHEMBL4084621
Type:
Small organic molecule
Emp. Form.:
C16H19N7O
Mol. Mass.:
325.3684
SMILES:
C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2 |r,wD:16.18,t:1,TLB:0:16:19.20:23.22,THB:15:16:19.20:23.22,(31.2,-13.57,;31.65,-12.09,;30.38,-11.22,;30.34,-9.66,;31.67,-8.85,;31.64,-7.31,;32.95,-6.51,;34.32,-7.25,;34.35,-8.8,;33.03,-9.6,;32.91,-4.97,;31.64,-4.11,;32.08,-2.63,;33.62,-2.59,;34.13,-4.04,;29.15,-12.15,;29.66,-13.6,;30.52,-14.71,;28.75,-15.67,;28.49,-16.79,;27.69,-15.62,;28.18,-14.23,;26.95,-13.14,;27.24,-14.35,)|
Structure:
Search PDB for entries with ligand similarity: