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Ligand

NameCHEMBL280980
Molecular formulaC31H31N9O3S2
IUPAC nameN-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzamide
Molecular weight641.769
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP2.7
SynonymsN-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethyl]-3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzamide
BDBM50287233
Inchi KeyKPVDSHPOPXBPGL-SANMLTNESA-N
Inchi IDInChI=1S/C31H31N9O3S2/c1-40-24-13-6-5-12-23(24)25(19-8-3-2-4-9-19)37-26(28(40)42)38-30(43)35-21-11-7-10-20(16-21)27(41)34-14-15-44-17-22-18-45-31(36-22)39-29(32)33/h2-13,16,18,26H,14-15,17H2,1H3,(H,34,41)(H2,35,38,43)(H4,32,33,36,39)/t26-/m0/s1
PubChem CID44280495
ChEMBLCHEMBL280980
IUPHARN/A
BindingDB50287233
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
175172Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
175170Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
175171Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
175173Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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