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Ligand

NameCHEMBL384813
Molecular formulaC51H68IN13O10S2
IUPAC name(4S,7R,10S,13S,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1214.21
Hydrogen bond acceptor14
Hydrogen bond donor14
XlogP0.9
SynonymsBDBM50141020
1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-18-(1-hydroxyethyl)-12-(1H-3-indolylmethyl)-9-(4-iodobenzyl)-2,2-dimethyl-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosane
Inchi KeyAFOIEYUTFXWKLV-ZKLLZQCYSA-N
Inchi IDInChI=1S/C51H68IN13O10S2/c1-26(66)39(42(54)68)63-49(75)41-51(3,4)77-76-25-38(62-43(69)33(53)21-28-11-6-5-7-12-28)47(73)60-36(22-29-16-18-31(52)19-17-29)45(71)61-37(23-30-24-58-34-14-9-8-13-32(30)34)46(72)59-35(15-10-20-57-50(55)56)44(70)64-40(27(2)67)48(74)65-41/h5-9,11-14,16-19,24,26-27,33,35-41,58,66-67H,10,15,20-23,25,53H2,1-4H3,(H2,54,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)(H4,55,56,57)/t26-,27-,33-,35+,36+,37+,38+,39+,40-,41+/m1/s1
PubChem CID44285313
ChEMBLCHEMBL384813
IUPHARN/A
BindingDB50141020
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4344Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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