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Ligand

NameCHEMBL262125
Molecular formulaC36H40N10O4S2
IUPAC nameN-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetyl]amino]butanamide
Molecular weight740.902
Hydrogen bond acceptor9
Hydrogen bond donor6
XlogP2.3
SynonymsBDBM50287251
N-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethyl]-4-(2-{3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-phenyl}-acetylamino)-butyramide
Inchi KeyDZXJXMVVPYPVPL-YTTGMZPUSA-N
Inchi IDInChI=1S/C36H40N10O4S2/c1-46-28-14-6-5-13-27(28)31(24-10-3-2-4-11-24)43-32(33(46)49)44-35(50)41-25-12-7-9-23(19-25)20-30(48)39-16-8-15-29(47)40-17-18-51-21-26-22-52-36(42-26)45-34(37)38/h2-7,9-14,19,22,32H,8,15-18,20-21H2,1H3,(H,39,48)(H,40,47)(H2,41,44,50)(H4,37,38,42,45)/t32-/m0/s1
PubChem CID44280029
ChEMBLCHEMBL262125
IUPHARN/A
BindingDB50287251
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
73124Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
73122Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
73123Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
73121Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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