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Ligand

NameCHEMBL366040
Molecular formulaC37H44ClN9O6
IUPAC name(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Molecular weight746.266
Hydrogen bond acceptor7
Hydrogen bond donor9
XlogP1.5
SynonymsBDBM50152261
(S)-2-{(S)-2-[(S)-3-(4-Chloro-phenyl)-2-(2-hydroxy-acetylamino)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
Inchi KeyBNEIQIMPYTWDKZ-ORYMTKCHSA-N
Inchi IDInChI=1S/C37H44ClN9O6/c38-25-14-12-23(13-15-25)18-30(44-32(49)21-48)35(52)47-31(17-22-7-2-1-3-8-22)36(53)45-28(11-6-16-42-37(40)41)34(51)46-29(33(39)50)19-24-20-43-27-10-5-4-9-26(24)27/h1-5,7-10,12-15,20,28-31,43,48H,6,11,16-19,21H2,(H2,39,50)(H,44,49)(H,45,53)(H,46,51)(H,47,52)(H4,40,41,42)/t28-,29-,30-,31-/m0/s1
PubChem CID44394657
ChEMBLCHEMBL366040
IUPHARN/A
BindingDB50152261
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
28032Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
28031Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
28030Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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