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BDBM236446

E3L011396
Internal ID: BDB011396
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011396/BDB011396.sdf
Basic Properties
Compound ID
E3L011396
Internal ID
BDB011396
Molecular formula
C29H27ClFN7O3
Molecular weight
576.032000
Exact mass
575.184794
XLogP
4.7133
TPSA
109.2800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.25700000 nM
1 activity record(s) imported
InChIKey
FDFURAKMSITJIF-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)cn(C)c1=O)C2=O
Aliases
BDBM236446 (preferred) 4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile (source_name) BDBM236446 (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:BDBM236446 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236446 Open - 10.7270/Q2DN43XR
PubChem CID90058311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)cn(C)c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011396/BDB011396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011396/BDB011396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011396/BDB011396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011396/BDB011396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011396/BDB011396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236446 IC50 0.257 nM Very high DOI: 10.7270/Q2DN43XR 1