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Ligand

NameCHEMBL3137848
Molecular formulaC49H66Cl2N2O8
IUPAC name2-[[5-[1-[3-(carboxymethylcarbamoyl)-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]acetic acid
Molecular weight881.973
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP15.2
SynonymsBDBM50451176
Inchi KeyBIGCFRKTVFGWBA-SFYMYBGDSA-N
Inchi IDInChI=1S/C49H66Cl2N2O8/c1-27(2)8-6-9-28(3)37-14-15-38-34-13-12-32-20-29(16-18-48(32,4)39(34)17-19-49(37,38)5)10-7-11-33(30-21-35(44(58)40(50)23-30)46(60)52-25-42(54)55)31-22-36(45(59)41(51)24-31)47(61)53-26-43(56)57/h11,21-24,27-29,32,34,37-39,58-59H,6-10,12-20,25-26H2,1-5H3,(H,52,60)(H,53,61)(H,54,55)(H,56,57)/t28?,29-,32?,34-,37+,38-,39-,48-,49+/m0/s1
PubChem CID76322249
ChEMBLCHEMBL3137848
IUPHARN/A
BindingDB50451176
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
24410C-C chemokine receptor type 1P32246CCR1Homo sapiens (Human)355

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