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Ligand

NameCHEMBL3663361
Molecular formulaC48H67N17O10
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(4-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
Molecular weight1042.17
Hydrogen bond acceptor13
Hydrogen bond donor15
XlogP-3.1
SynonymsBDBM160199
SCHEMBL14995999
US9040663, 45
Inchi KeyBEWAJKVPEQRJLN-WXGGJXKYSA-N
Inchi IDInChI=1S/C48H67N17O10/c1-26(67)59-33(10-5-19-56-47(51)52)41(70)62-35-16-17-39(68)55-18-4-9-32(40(50)69)60-45(74)37(22-29-24-58-31-8-3-2-7-30(29)31)64-42(71)34(11-6-20-57-48(53)54)61-44(73)36(21-27-12-14-28(23-49)15-13-27)63-46(75)38(25-66)65-43(35)72/h2-3,7-8,12-15,24,32-38,58,66H,4-6,9-11,16-22,25H2,1H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,74)(H,61,73)(H,62,70)(H,63,75)(H,64,71)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36+,37-,38-/m0/s1
PubChem CID89602949
ChEMBLCHEMBL3663361
IUPHARN/A
BindingDB160199
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
465605Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
517439Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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