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Ligand

NameCHEMBL7423
Molecular formulaC42H51N9O11
IUPAC name4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[(2S)-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-nitrophenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight857.922
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP3.2
Synonyms3-{(S)-2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(4-nitro-phenyl)-ureido]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
BDBM50057305
Inchi KeyBEWRSNPNTWYECL-XILBPPKJSA-N
Inchi IDInChI=1S/C42H51N9O11/c1-42(2,3)62-41(59)50-33(22-26-24-45-30-14-8-7-13-29(26)30)38(56)47-31(15-9-10-20-44-40(58)46-27-16-18-28(19-17-27)51(60)61)37(55)49-34(23-35(52)53)39(57)48-32(36(43)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,45H,9-10,15,20-23H2,1-3H3,(H2,43,54)(H,47,56)(H,48,57)(H,49,55)(H,50,59)(H,52,53)(H2,44,46,58)/t31-,32?,33?,34?/m0/s1
PubChem CID44264605
ChEMBLN/A
IUPHARN/A
BindingDB50057305
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
21999Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
21998Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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