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Ligand

NameCHEMBL3898758
Molecular formulaC52H65N15O9
IUPAC name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
Molecular weight1044.19
Hydrogen bond acceptor11
Hydrogen bond donor13
XlogP-0.2
SynonymsBDBM250645
SCHEMBL12657868
US9447148, 9.13
Inchi KeyAXBBCWVVFWOKFH-OKXJKXJKSA-N
Inchi IDInChI=1S/C52H65N15O9/c1-30(68)61-41(23-31-11-4-2-5-12-31)49(74)63-38-18-19-44(69)57-22-20-39(48(73)65-40(45(53)70)25-33-27-59-36-16-9-8-15-35(33)36)64-46(71)37(17-10-21-58-52(54)55)62-50(75)42(24-32-13-6-3-7-14-32)66-51(76)43(67-47(38)72)26-34-28-56-29-60-34/h2-9,11-16,27-29,37-43,59H,10,17-26H2,1H3,(H2,53,70)(H,56,60)(H,57,69)(H,61,68)(H,62,75)(H,63,74)(H,64,71)(H,65,73)(H,66,76)(H,67,72)(H4,54,55,58)/t37-,38-,39-,40-,41-,42+,43-/m0/s1
PubChem CID88944368
ChEMBLCHEMBL3898758
IUPHARN/A
BindingDB250645
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
536409Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
536408Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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