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Ligand

NameCHEMBL389293
Molecular formulaC25H24ClFN4O3
IUPAC name3-amino-4-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]anilino]cyclobut-3-ene-1,2-dione
Molecular weight482.94
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP3.2
SynonymsBDBM50210992
(R,E)-3-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenylamino)-4-aminocyclobut-3-ene-1,2-dione
Inchi KeyCDFCCOBGVDQLRB-FUVBFXSKSA-N
Inchi IDInChI=1S/C25H24ClFN4O3/c1-15-13-30(14-16-2-7-19(27)8-3-16)10-11-31(15)21(32)9-5-17-4-6-18(26)12-20(17)29-23-22(28)24(33)25(23)34/h2-9,12,15,29H,10-11,13-14,28H2,1H3/b9-5+/t15-/m1/s1
PubChem CID44430758
ChEMBLCHEMBL389293
IUPHARN/A
BindingDB50210992
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
39231C-C chemokine receptor type 1P32246CCR1Homo sapiens (Human)355

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