< Back to small molecule database

BDBM129874

E3L005380
Internal ID: BDB005380
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005380/BDB005380.sdf
Basic Properties
Compound ID
E3L005380
Internal ID
BDB005380
Molecular formula
C31H30Cl2N4O3
Molecular weight
577.512000
Exact mass
576.169496
XLogP
6.7931
TPSA
76.4600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.17000000 nM
1 activity record(s) imported
InChIKey
XROKMIHRKYVNBF-UHFFFAOYSA-N
SMILES
CNC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM129874 (preferred) 2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide (source_name) BDBM129874 (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:BDBM129874 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129874 Open - 10.7270/Q29P309G
PubChem CID86766955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005380/BDB005380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005380/BDB005380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005380/BDB005380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005380/BDB005380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005380/BDB005380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129874 IC50 0.17 nM Very high DOI: 10.7270/Q29P309G 1