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BDBM129969

E3L005469
Internal ID: BDB005469
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005469/BDB005469.sdf
Basic Properties
Compound ID
E3L005469
Internal ID
BDB005469
Molecular formula
C28H22Cl2FN5O2
Molecular weight
550.421000
Exact mass
549.113459
XLogP
6.7964
TPSA
84.0400
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
ZKMWZPFDSPCJMI-VWLOTQADSA-N
SMILES
COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129969 (preferred) 2-[4-[(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (source_name) BDBM129969 (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:BDBM129969 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129969 Open - 10.7270/Q29P309G
PubChem CID86767015 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@H](c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005469/BDB005469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005469/BDB005469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005469/BDB005469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005469/BDB005469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005469/BDB005469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129969 IC50 0.13 nM Very high DOI: 10.7270/Q29P309G 1