< Back to small molecule database

BDBM143615

E3L006267
Internal ID: BDB006267
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006267/BDB006267.sdf
Basic Properties
Compound ID
E3L006267
Internal ID
BDB006267
Molecular formula
C26H22ClN7O4
Molecular weight
531.960000
Exact mass
531.142180
XLogP
3.7661
TPSA
139.0200
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1.24200000 nM
1 activity record(s) imported
InChIKey
BBYSZUMVPYJQOO-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1
Aliases
BDBM143615 (preferred) 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile (source_name) BDBM143615 (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:BDBM143615 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143615 Open - 10.7270/Q2K35SC8
PubChem CID89602059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006267/BDB006267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006267/BDB006267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006267/BDB006267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006267/BDB006267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006267/BDB006267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143615 IC50 1.242 nM Very high DOI: 10.7270/Q2K35SC8 1