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BDBM143342

E3L006118
Internal ID: BDB006118
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006118/BDB006118.sdf
Basic Properties
Compound ID
E3L006118
Internal ID
BDB006118
Molecular formula
C31H25Cl2FN4O3
Molecular weight
591.470000
Exact mass
590.128774
XLogP
6.8068
TPSA
75.5100
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 8.90000000 nM
1 activity record(s) imported
InChIKey
IQXKRKFNNIJHKM-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CCN3C(=O)c4ccccc4C3=O)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
Aliases
BDBM143342 (preferred) 2-[2-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]ethyl]isoindole-1,3-dione (source_name) BDBM143342 (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:BDBM143342 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143342 Open - 10.7270/Q2K35SC8
PubChem CID71585684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CCN3C(=O)c4ccccc4C3=O)c2C(C)C)C(=O)N1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006118/BDB006118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006118/BDB006118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006118/BDB006118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006118/BDB006118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006118/BDB006118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143342 IC50 8.9 nM Very high DOI: 10.7270/Q2K35SC8 1