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BDBM143610

E3L006266
Internal ID: BDB006266
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006266/BDB006266.sdf
Basic Properties
Compound ID
E3L006266
Internal ID
BDB006266
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 0.77200000 nM
1 activity record(s) imported
InChIKey
SAENTOWOUZIBGI-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1
Aliases
BDBM143610 (preferred) 4-[5-(5-chloro-6-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) BDBM143610 (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:BDBM143610 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143610 Open - 10.7270/Q2K35SC8
PubChem CID71585380 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(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006266/BDB006266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006266/BDB006266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006266/BDB006266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006266/BDB006266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006266/BDB006266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143610 IC50 0.772 nM Very high DOI: 10.7270/Q2K35SC8 1