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BDBM156644

E3L007076
Internal ID: BDB007076
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007076/BDB007076.sdf
Basic Properties
Compound ID
E3L007076
Internal ID
BDB007076
Molecular formula
C26H25ClFN3O4
Molecular weight
497.954000
Exact mass
497.151762
XLogP
5.9176
TPSA
85.7300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
SLKFGGXLYSGJIS-UHFFFAOYSA-N
SMILES
CCc1c(Cl)cnc(NC(c2ccc(OC)c(OC)c2OC)c2ccc3cccnc3c2O)c1F
Aliases
BDBM156644 (preferred) 7-[[(5-Chloro-4-ethyl-3-fluoro-2-pyridinyl)amino]-(2,3,4-trimethoxyphenyl)methyl]quinolin-8-ol (source_name) BDBM156644 (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:BDBM156644 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156644 Open - 10.7270/Q26M35KH
PubChem CID67987498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(Cl)cnc(NC(c2ccc(OC)c(OC)c2OC)c2ccc3cccnc3c2O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007076/BDB007076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007076/BDB007076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007076/BDB007076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007076/BDB007076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007076/BDB007076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156644 IC50 30000 nM Low DOI: 10.7270/Q26M35KH 1