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BDBM156483

E3L007056
Internal ID: BDB007056
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007056/BDB007056.sdf
Basic Properties
Compound ID
E3L007056
Internal ID
BDB007056
Molecular formula
C23H16Cl2F3N3O
Molecular weight
478.301000
Exact mass
477.062252
XLogP
7.1709
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 41000.00000000 nM
1 activity record(s) imported
InChIKey
RCGJZGRXRZVCHV-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)cnc1NC(c1cc(C(F)(F)F)ccc1Cl)c1ccc2cccnc2c1O
Aliases
BDBM156483 (preferred) 7-[[(5-Chloro-3-methylpyridin-2-yl)amino]-[2-chloro-5-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (source_name) BDBM156483 (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:BDBM156483 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156483 Open - 10.7270/Q26M35KH
PubChem CID67987469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)cnc1NC(c1cc(C(F)(F)F)ccc1Cl)c1ccc2cccnc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007056/BDB007056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007056/BDB007056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007056/BDB007056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007056/BDB007056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007056/BDB007056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156483 IC50 41000 nM Low DOI: 10.7270/Q26M35KH 1