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BDBM129885

E3L005391
Internal ID: BDB005391
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005391/BDB005391.sdf
Basic Properties
Compound ID
E3L005391
Internal ID
BDB005391
Molecular formula
C30H26Cl2FN3O4
Molecular weight
582.459000
Exact mass
581.128440
XLogP
7.0508
TPSA
73.6600
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
CTWCQSSDKLCXDT-UHFFFAOYSA-N
SMILES
COC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1
Aliases
BDBM129885 (preferred) methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate (source_name) BDBM129885 (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:BDBM129885 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129885 Open - 10.7270/Q29P309G
PubChem CID71679602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005391/BDB005391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005391/BDB005391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005391/BDB005391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005391/BDB005391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005391/BDB005391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129885 IC50 0.32 nM Very high DOI: 10.7270/Q29P309G 1