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Ligand

NameCHEMBL1288877
Molecular formulaC41H48ClF2N5O5S
IUPAC name(4-cyanophenyl)methyl N-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Molecular weight796.372
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP7.1
Synonyms4-Cyanobenzyl [1-(2-{1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl}ethyl)piperidin-4-yl]prop-2-en-1-ylcarbamate
(4-cyanophenyl)methyl N-allyl-N-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluoro-benzoyl]-4-(3-fluorophenyl)-4-piperidyl]ethyl]-4-piperidyl]carbamate
4-cyanobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl)-4-(3-fluorophenyl)piperidin-4-yl)ethyl)piperidin-4-yl)carbamate
BDBM50331639
Inchi KeyAZQCDWRVDDHOEL-UHFFFAOYSA-N
Inchi IDInChI=1S/C41H48ClF2N5O5S/c1-5-18-49(39(51)54-28-30-11-9-29(27-45)10-12-30)33-13-19-47(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-48(23-17-41)38(50)34-25-37(36(44)26-35(34)42)55(52,53)46-40(2,3)4/h5-12,24-26,33,46H,1,13-23,28H2,2-4H3
PubChem CID52943390
ChEMBLCHEMBL1288877
IUPHARN/A
BindingDB50331639
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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
18403C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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