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BDBM238907

E3L011584
Internal ID: BDB011584
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011584/BDB011584.sdf
Basic Properties
Compound ID
E3L011584
Internal ID
BDB011584
Molecular formula
C31H31Cl2N5O3
Molecular weight
592.527000
Exact mass
591.180395
XLogP
7.5643
TPSA
88.4900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
UKQCXTLDQPXSOF-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C(=O)N3)c1
Aliases
BDBM238907 (preferred) 3-[6-(4-chloro-2-methylphenyl)-1-(5-chloro-2-methylphenyl)-2-oxo-7-propan-2-yl-3,6-dihydropurin-8-yl]-4-methoxy-N-methylbenzamide (source_name) BDBM238907 (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:BDBM238907 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238907 Open - 10.7270/Q2Z31XKH
PubChem CID90303291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011584/BDB011584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011584/BDB011584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011584/BDB011584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011584/BDB011584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011584/BDB011584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238907 IC50 210 nM Moderate DOI: 10.7270/Q2Z31XKH 1