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BDBM238906

E3L011583
Internal ID: BDB011583
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011583/BDB011583.sdf
Basic Properties
Compound ID
E3L011583
Internal ID
BDB011583
Molecular formula
C32H33Cl2N5O4
Molecular weight
622.553000
Exact mass
621.190960
XLogP
6.9268
TPSA
108.7200
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 447.00000000 nM
1 activity record(s) imported
InChIKey
VPFHEGRIBFSFST-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NCCO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C(=O)N2
Aliases
BDBM238906 (preferred) 3-[6-(4-chloro-2-methylphenyl)-1-(5-chloro-2-methylphenyl)-2-oxo-7-propan-2-yl-3,6-dihydropurin-8-yl]-N-(2-hydroxyethyl)-4-methoxybenzamide (source_name) BDBM238906 (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:BDBM238906 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238906 Open - 10.7270/Q2Z31XKH
PubChem CID90303398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NCCO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011583/BDB011583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011583/BDB011583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011583/BDB011583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011583/BDB011583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011583/BDB011583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238906 IC50 447 nM Moderate DOI: 10.7270/Q2Z31XKH 1