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BDBM236467

E3L011417
Internal ID: BDB011417
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011417/BDB011417.sdf
Basic Properties
Compound ID
E3L011417
Internal ID
BDB011417
Molecular formula
C28H24ClFN6O3
Molecular weight
546.990000
Exact mass
546.158245
XLogP
5.1573
TPSA
119.2900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.63100000 nM
1 activity record(s) imported
InChIKey
ARRJAQAFHZEGOV-GZAIGYLVSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(N)nc2OC)cc2c1C(c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM236467 (preferred) 4-[2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-4-fluorophenyl)-1-[(2R)-1-methoxypropan-2-yl]-4-oxo-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236467 (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:BDBM236467 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236467 Open - 10.7270/Q2DN43XR
PubChem CID90058318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(N)nc2OC)cc2c1C(c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011417/BDB011417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011417/BDB011417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011417/BDB011417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011417/BDB011417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011417/BDB011417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236467 IC50 0.631 nM Very high DOI: 10.7270/Q2DN43XR 1