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BDBM50447144

E3L056619
Internal ID: BDB056619
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056619/BDB056619.sdf
Basic Properties
Compound ID
E3L056619
Internal ID
BDB056619
Molecular formula
C22H17Cl2N3O
Molecular weight
410.304000
Exact mass
409.074868
XLogP
6.1521
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
WTBOEJUBSJEKIB-UHFFFAOYSA-N
SMILES
Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c1
Aliases
BDBM50447144 (preferred) 7-[(3,4-Dichlorophenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (source_name) BDBM50447144 (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:BDBM50447144 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50447144 Open - 10.7270/Q26M35KH
PubChem CID58542929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056619/BDB056619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056619/BDB056619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056619/BDB056619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056619/BDB056619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056619/BDB056619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50447144 IC50 3600 nM Low DOI: 10.7270/Q26M35KH 1