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Ligand

NameCHEMBL30821
Molecular formulaC35H38N10O4S2
IUPAC nameN-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetyl]amino]propanamide
Molecular weight726.875
Hydrogen bond acceptor9
Hydrogen bond donor6
XlogP1.9
SynonymsBDBM50287255
N-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethyl]-3-(2-{3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-phenyl}-acetylamino)-propionamide
Inchi KeyRURHWSRXSNDSQJ-HKBQPEDESA-N
Inchi IDInChI=1S/C35H38N10O4S2/c1-45-27-13-6-5-12-26(27)30(23-9-3-2-4-10-23)42-31(32(45)48)43-34(49)40-24-11-7-8-22(18-24)19-29(47)38-15-14-28(46)39-16-17-50-20-25-21-51-35(41-25)44-33(36)37/h2-13,18,21,31H,14-17,19-20H2,1H3,(H,38,47)(H,39,46)(H2,40,43,49)(H4,36,37,41,44)/t31-/m0/s1
PubChem CID44279861
ChEMBLCHEMBL30821
IUPHARN/A
BindingDB50287255
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
305568Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
305569Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
305570Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453
305567Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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