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BDBM143379

E3L006140
Internal ID: BDB006140
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006140/BDB006140.sdf
Basic Properties
Compound ID
E3L006140
Internal ID
BDB006140
Molecular formula
C28H21ClF2N4O
Molecular weight
502.952000
Exact mass
502.137195
XLogP
6.6079
TPSA
61.9200
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
KQFUYAPAPGFYMI-UHFFFAOYSA-N
SMILES
CC(C)c1c2c(nn1Cc1ccccc1C#N)C(=O)N(c1ccc(F)c(F)c1)C2c1ccc(Cl)cc1
Aliases
BDBM143379 (preferred) 2-[[4-(4-chlorophenyl)-5-(3,4-difluorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzonitrile (source_name) BDBM143379 (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:BDBM143379 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143379 Open - 10.7270/Q2K35SC8
PubChem CID71586079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c2c(nn1Cc1ccccc1C#N)C(=O)N(c1ccc(F)c(F)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006140/BDB006140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006140/BDB006140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006140/BDB006140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006140/BDB006140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006140/BDB006140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143379 IC50 19 nM High DOI: 10.7270/Q2K35SC8 1