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BDBM129998

E3L005491
Internal ID: BDB005491
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005491/BDB005491.sdf
Basic Properties
Compound ID
E3L005491
Internal ID
BDB005491
Molecular formula
C24H20Cl2N6O4
Molecular weight
527.368000
Exact mass
526.092308
XLogP
3.2629
TPSA
125.8500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
FCCVLCAOBRUPSX-SFHVURJKSA-N
SMILES
CC(C)n1c(-c2c[nH]c(=O)[nH]c2=O)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
Aliases
BDBM129998 (preferred) 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-1H-pyrimidine-2,4-dione (source_name) BDBM129998 (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:BDBM129998 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129998 Open - 10.7270/Q29P309G
PubChem CID136592750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1c(-c2c[nH]c(=O)[nH]c2=O)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005491/BDB005491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005491/BDB005491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005491/BDB005491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005491/BDB005491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005491/BDB005491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129998 IC50 17 nM High DOI: 10.7270/Q29P309G 1