< Back to small molecule database

BDBM129961

E3L005463
Internal ID: BDB005463
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005463/BDB005463.sdf
Basic Properties
Compound ID
E3L005463
Internal ID
BDB005463
Molecular formula
C31H27ClN6O2
Molecular weight
551.050000
Exact mass
550.188402
XLogP
6.4924
TPSA
107.8300
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.27000000 nM
1 activity record(s) imported
InChIKey
RJEPDAUFWBISTE-UHFFFAOYSA-N
SMILES
COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129961 (preferred) 4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-3-methylbenzonitrile (source_name) BDBM129961 (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:BDBM129961 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129961 Open - 10.7270/Q29P309G
PubChem CID86767010 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(C#N)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005463/BDB005463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005463/BDB005463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005463/BDB005463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005463/BDB005463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005463/BDB005463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129961 IC50 0.27 nM Very high DOI: 10.7270/Q29P309G 1