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Ligand

NameSCHEMBL8369982
Molecular formulaC54H73ClN16O10
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-2-(phenylmethoxymethyl)-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
Molecular weight1141.73
Hydrogen bond acceptor12
Hydrogen bond donor14
XlogP-0.8
SynonymsCHEMBL3663363
BDBM160201
US9040663, 47
Inchi KeyANTVHWLGFDSXEN-RVZUTEJSSA-N
Inchi IDInChI=1S/C54H73ClN16O10/c1-31(72)65-39(19-10-24-62-53(57)58)47(75)68-41-21-22-45(73)61-23-9-18-38(46(56)74)66-50(78)43(27-34-28-64-37-17-8-6-15-35(34)37)69-48(76)40(20-11-25-63-54(59)60)67-51(79)42(26-33-14-5-7-16-36(33)55)70-52(80)44(71-49(41)77)30-81-29-32-12-3-2-4-13-32/h2-8,12-17,28,38-44,64H,9-11,18-27,29-30H2,1H3,(H2,56,74)(H,61,73)(H,65,72)(H,66,78)(H,67,79)(H,68,75)(H,69,76)(H,70,80)(H,71,77)(H4,57,58,62)(H4,59,60,63)/t38-,39-,40-,41-,42+,43-,44-/m0/s1
PubChem CID88287611
ChEMBLCHEMBL3663363
IUPHARN/A
BindingDB160201
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
464076Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
517370Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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