< Back to small molecule database

BDBM129995

E3L005488
Internal ID: BDB005488
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005488/BDB005488.sdf
Basic Properties
Compound ID
E3L005488
Internal ID
BDB005488
Molecular formula
C26H24Cl2N6O3
Molecular weight
539.423000
Exact mass
538.128694
XLogP
5.6982
TPSA
95.2600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2.81300000 nM
1 activity record(s) imported
InChIKey
WKIVYIKJKROXBR-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cn2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM129995 (preferred) 5-(5-chloro-2-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129995 (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:BDBM129995 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129995 Open - 10.7270/Q29P309G
PubChem CID86767037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cn2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005488/BDB005488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005488/BDB005488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005488/BDB005488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005488/BDB005488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005488/BDB005488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129995 IC50 2.813 nM Very high DOI: 10.7270/Q29P309G 1