< Back to small molecule database

BDBM129747

E3L005255
Internal ID: BDB005255
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005255/BDB005255.sdf
Basic Properties
Compound ID
E3L005255
Internal ID
BDB005255
Molecular formula
C29H24Cl2N4O2
Molecular weight
531.443000
Exact mass
530.127631
XLogP
7.3763
TPSA
71.1500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.23000000 nM
2 activity record(s) imported
InChIKey
WLIKZKKQRBMQQT-UHFFFAOYSA-N
SMILES
COc1cc(C#N)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129747 (preferred) 4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile (source_name) BDBM129747 (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:BDBM129747 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129747 Open - 10.7270/Q29P309G
PubChem CID86766865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005255/BDB005255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005255/BDB005255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005255/BDB005255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005255/BDB005255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005255/BDB005255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129747 IC50 0.23 nM Very high DOI: 10.7270/Q29P309G 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129747 IC50 0.29 nM Very high DOI: 10.7270/Q29P309G 1