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BDBM143513

E3L006235
Internal ID: BDB006235
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006235/BDB006235.sdf
Basic Properties
Compound ID
E3L006235
Internal ID
BDB006235
Molecular formula
C31H30Cl2N4O3
Molecular weight
577.512000
Exact mass
576.169496
XLogP
6.9237
TPSA
76.4600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.16900000 nM
1 activity record(s) imported
InChIKey
POEYXKUAFFVQOZ-UHFFFAOYSA-N
SMILES
COc1ccc(CNC=O)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM143513 (preferred) N-[[3-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxyphenyl]methyl]formamide (source_name) BDBM143513 (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:BDBM143513 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143513 Open - 10.7270/Q2K35SC8
PubChem CID89611086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC=O)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006235/BDB006235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006235/BDB006235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006235/BDB006235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006235/BDB006235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006235/BDB006235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143513 IC50 0.169 nM Very high DOI: 10.7270/Q2K35SC8 1