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BDBM143523

E3L006240
Internal ID: BDB006240
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006240/BDB006240.sdf
Basic Properties
Compound ID
E3L006240
Internal ID
BDB006240
Molecular formula
C28H27Cl2N5O3
Molecular weight
552.462000
Exact mass
551.149095
XLogP
6.4763
TPSA
82.3700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.22000000 nM
1 activity record(s) imported
InChIKey
FMTUQXWHYUZQKX-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM143523 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143523 (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:BDBM143523 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143523 Open - 10.7270/Q2K35SC8
PubChem CID89601444 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)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006240/BDB006240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006240/BDB006240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006240/BDB006240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006240/BDB006240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006240/BDB006240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143523 IC50 0.22 nM Very high DOI: 10.7270/Q2K35SC8 1