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Ligand

NameCHEMBL542175
Molecular formulaC37H39Cl2N5O4
IUPAC name4-[(E)-3-[[2-[3-[[4-(azepan-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular weight688.65
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP6.7
Synonyms4-{(E)-2-[({[3-(4-Azepan-1-yl-2-methyl-quinolin-8-yloxymethyl)-2,4-dichloro-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; Dihydrochloride
CHEMBL1191123
BDBM50146096
Inchi KeyALWWZZYTQLZEAK-QGOAFFKASA-N
Inchi IDInChI=1S/C37H39Cl2N5O4/c1-24-21-31(44-19-6-4-5-7-20-44)27-9-8-10-32(36(27)42-24)48-23-28-29(38)16-17-30(35(28)39)43(3)34(46)22-41-33(45)18-13-25-11-14-26(15-12-25)37(47)40-2/h8-18,21H,4-7,19-20,22-23H2,1-3H3,(H,40,47)(H,41,45)/b18-13+
PubChem CID11433935
ChEMBLN/A
IUPHARN/A
BindingDB50146096
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
8627B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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