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BDBM129867

E3L005373
Internal ID: BDB005373
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005373/BDB005373.sdf
Basic Properties
Compound ID
E3L005373
Internal ID
BDB005373
Molecular formula
C29H26Cl2FN5O3
Molecular weight
582.463000
Exact mass
581.139673
XLogP
6.0188
TPSA
89.3500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.66000000 nM
1 activity record(s) imported
InChIKey
UQCQXTZYOAYBEC-UHFFFAOYSA-N
SMILES
CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1
Aliases
BDBM129867 (preferred) 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide (source_name) BDBM129867 (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:BDBM129867 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129867 Open - 10.7270/Q29P309G
PubChem CID71679445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cc1cnc(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/BDB005373/BDB005373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005373/BDB005373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005373/BDB005373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005373/BDB005373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005373/BDB005373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129867 IC50 0.66 nM Very high DOI: 10.7270/Q29P309G 1