< Back to small molecule database

BDBM156540

E3L007064
Internal ID: BDB007064
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007064/BDB007064.sdf
Basic Properties
Compound ID
E3L007064
Internal ID
BDB007064
Molecular formula
C21H14Cl2FN3O
Molecular weight
414.267000
Exact mass
413.049796
XLogP
5.9828
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
XVOHRENASVMKSR-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccc(F)cn2)c2ccc(Cl)c(Cl)c2)ccc2cccnc12
Aliases
BDBM156540 (preferred) 7-[(3,4-Dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol (source_name) BDBM156540 (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:BDBM156540 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156540 Open - 10.7270/Q26M35KH
PubChem CID58542865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccc(F)cn2)c2ccc(Cl)c(Cl)c2)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007064/BDB007064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007064/BDB007064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007064/BDB007064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007064/BDB007064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007064/BDB007064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156540 IC50 9000 nM Low DOI: 10.7270/Q26M35KH 1