< Back to small molecule database

BDBM129827

E3L005333
Internal ID: BDB005333
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005333/BDB005333.sdf
Basic Properties
Compound ID
E3L005333
Internal ID
BDB005333
Molecular formula
C30H27Cl2N5O2
Molecular weight
560.485000
Exact mass
559.154180
XLogP
7.2741
TPSA
84.0400
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
NNDLFSFQMZALLB-UHFFFAOYSA-N
SMILES
COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129827 (preferred) 2-[4-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (source_name) BDBM129827 (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:BDBM129827 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129827 Open - 10.7270/Q29P309G
PubChem CID86766922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005333/BDB005333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005333/BDB005333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005333/BDB005333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005333/BDB005333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005333/BDB005333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129827 IC50 0.28 nM Very high DOI: 10.7270/Q29P309G 1