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BDBM143619

E3L006268
Internal ID: BDB006268
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006268/BDB006268.sdf
Basic Properties
Compound ID
E3L006268
Internal ID
BDB006268
Molecular formula
C27H24ClN7O4
Molecular weight
545.987000
Exact mass
545.157830
XLogP
3.7765
TPSA
128.1600
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.30200000 nM
1 activity record(s) imported
InChIKey
IOZOLCKZPLYLKQ-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM143619 (preferred) 4-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile (source_name) BDBM143619 (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:BDBM143619 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143619 Open - 10.7270/Q2K35SC8
PubChem CID89601500 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(=O)n(C)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006268/BDB006268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006268/BDB006268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006268/BDB006268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006268/BDB006268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006268/BDB006268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143619 IC50 1.302 nM Very high DOI: 10.7270/Q2K35SC8 1