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BDBM156492

E3L007058
Internal ID: BDB007058
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007058/BDB007058.sdf
Basic Properties
Compound ID
E3L007058
Internal ID
BDB007058
Molecular formula
C22H14Cl2F3N3O
Molecular weight
464.274000
Exact mass
463.046602
XLogP
6.8625
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
SMNLKPREGGTNNA-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccc(Cl)cn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12
Aliases
BDBM156492 (preferred) 7-[[(5-Chloropyridin-2-yl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (source_name) BDBM156492 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156492 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156492 Open - 10.7270/Q26M35KH
PubChem CID58543184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccc(Cl)cn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007058/BDB007058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007058/BDB007058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007058/BDB007058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007058/BDB007058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007058/BDB007058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156492 IC50 8000 nM Low DOI: 10.7270/Q26M35KH 1