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BDBM156487

E3L007057
Internal ID: BDB007057
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007057/BDB007057.sdf
Basic Properties
Compound ID
E3L007057
Internal ID
BDB007057
Molecular formula
C23H14ClF6N3O
Molecular weight
497.826000
Exact mass
497.072959
XLogP
7.2279
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 44000.00000000 nM
1 activity record(s) imported
InChIKey
MHXDFMCFQCOGME-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccc(C(F)(F)F)nc2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12
Aliases
BDBM156487 (preferred) 7-[[2-Chloro-5-(trifluoromethyl)phenyl]-[[6-(trifluoromethyl)pyridin-3-yl]amino]methyl]quinolin-8-ol (source_name) BDBM156487 (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:BDBM156487 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156487 Open - 10.7270/Q26M35KH
PubChem CID88542921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccc(C(F)(F)F)nc2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007057/BDB007057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007057/BDB007057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007057/BDB007057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007057/BDB007057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007057/BDB007057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156487 IC50 44000 nM Low DOI: 10.7270/Q26M35KH 1