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BDBM143411

E3L006167
Internal ID: BDB006167
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006167/BDB006167.sdf
Basic Properties
Compound ID
E3L006167
Internal ID
BDB006167
Molecular formula
C22H19Cl3FN3O2
Molecular weight
482.770000
Exact mass
481.052688
XLogP
5.8479
TPSA
58.3600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
WOGRNEPYKNYRAY-UHFFFAOYSA-N
SMILES
CC(C)c1c2c(nn1CCO)C(=O)N(c1cccc(Cl)c1F)C2c1ccc(Cl)cc1Cl
Aliases
BDBM143411 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-2-(2-hydroxyethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143411 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143411 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143411 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143411 Open - 10.7270/Q2K35SC8
PubChem CID71586551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c2c(nn1CCO)C(=O)N(c1cccc(Cl)c1F)C2c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006167/BDB006167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006167/BDB006167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006167/BDB006167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006167/BDB006167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006167/BDB006167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143411 IC50 13 nM High DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143411 IC50 20254 nM Low DOI: 10.7270/Q2K35SC8 1