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Ligand

NameCHEMBL31726
Molecular formulaC37H42N10O5S2
IUPAC nameN-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]butanamide
Molecular weight770.928
Hydrogen bond acceptor10
Hydrogen bond donor6
XlogP2.7
SynonymsBDBM50287232
N-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethyl]-4-(2-{3-[1-methyl-2-oxo-3-(3-m-tolyl-ureido)-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl]-phenoxy}-acetylamino)-butyramide
Inchi KeyYHFQPSCSFUPBHC-UHFFFAOYSA-N
Inchi IDInChI=1S/C37H42N10O5S2/c1-23-8-5-10-25(18-23)42-36(51)45-33-34(50)47(2)29-13-4-3-12-28(29)32(44-33)24-9-6-11-27(19-24)52-20-31(49)40-15-7-14-30(48)41-16-17-53-21-26-22-54-37(43-26)46-35(38)39/h3-6,8-13,18-19,22,33H,7,14-17,20-21H2,1-2H3,(H,40,49)(H,41,48)(H2,42,45,51)(H4,38,39,43,46)
PubChem CID44280214
ChEMBLCHEMBL31726
IUPHARN/A
BindingDB50287232
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
410168Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
410166Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
410169Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
410167Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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