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BDBM129975

E3L005475
Internal ID: BDB005475
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005475/BDB005475.sdf
Basic Properties
Compound ID
E3L005475
Internal ID
BDB005475
Molecular formula
C28H24ClFN6O4
Molecular weight
562.989000
Exact mass
562.153159
XLogP
4.9787
TPSA
115.3900
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
VFTRVCSLFJWRQT-NKTHEXPSSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129975 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129975 (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:BDBM129975 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129975 Open - 10.7270/Q29P309G
PubChem CID86767020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005475/BDB005475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005475/BDB005475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005475/BDB005475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005475/BDB005475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005475/BDB005475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129975 IC50 0.28 nM Very high DOI: 10.7270/Q29P309G 1