< Back to small molecule database

BDBM238912

E3L011589
Internal ID: BDB011589
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011589/BDB011589.sdf
Basic Properties
Compound ID
E3L011589
Internal ID
BDB011589
Molecular formula
C28H23ClFN5O2
Molecular weight
515.976000
Exact mass
515.152431
XLogP
6.9453
TPSA
83.1800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 473.00000000 nM
1 activity record(s) imported
InChIKey
JTWGDBFVJKVIPZ-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C(=O)N2
Aliases
BDBM238912 (preferred) 4-[1-(3-Chloro-2-fluorophenyl)-8-(2-methoxyphenyl)-2-oxo-7-propan-2-yl-3,6-dihydropurin-6-yl]benzonitrile (source_name) BDBM238912 (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:BDBM238912 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238912 Open - 10.7270/Q2Z31XKH
PubChem CID90303590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011589/BDB011589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011589/BDB011589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011589/BDB011589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011589/BDB011589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011589/BDB011589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238912 IC50 473 nM Moderate DOI: 10.7270/Q2Z31XKH 1