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BDBM143734

E3L006306
Internal ID: BDB006306
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006306/BDB006306.sdf
Basic Properties
Compound ID
E3L006306
Internal ID
BDB006306
Molecular formula
C27H27ClN6O4
Molecular weight
535.004000
Exact mass
534.178231
XLogP
4.2132
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.13000000 nM
1 activity record(s) imported
InChIKey
BQVXYVMHLPJQST-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)cn(C)c2=O)C3=O)c(OC)n1
Aliases
BDBM143734 (preferred) 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143734 (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:BDBM143734 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143734 Open - 10.7270/Q2K35SC8
PubChem CID89601771 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(Cl)cc2)N(c2cc(C)cn(C)c2=O)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006306/BDB006306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006306/BDB006306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006306/BDB006306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006306/BDB006306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006306/BDB006306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143734 IC50 2.13 nM Very high DOI: 10.7270/Q2K35SC8 1