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BDBM143416

E3L006172
Internal ID: BDB006172
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006172/BDB006172.sdf
Basic Properties
Compound ID
E3L006172
Internal ID
BDB006172
Molecular formula
C22H19Cl2F2N3O2
Molecular weight
466.315000
Exact mass
465.082239
XLogP
5.3336
TPSA
58.3600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7.80000000 nM
2 activity record(s) imported
InChIKey
PKTREAKCQJCNCB-UHFFFAOYSA-N
SMILES
CC(C)c1c2c(nn1CCO)C(=O)N(c1cccc(Cl)c1F)C2c1ccc(Cl)c(F)c1
Aliases
BDBM143416 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-2-(2-hydroxyethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143416 (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:BDBM143416 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143416 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143416 Open - 10.7270/Q2K35SC8
PubChem CID71586651 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)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006172/BDB006172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006172/BDB006172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006172/BDB006172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006172/BDB006172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006172/BDB006172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143416 IC50 7.8 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143416 IC50 15807 nM Low DOI: 10.7270/Q2K35SC8 1