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BDBM143442

E3L006197
Internal ID: BDB006197
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006197/BDB006197.sdf
Basic Properties
Compound ID
E3L006197
Internal ID
BDB006197
Molecular formula
C30H26Cl2FN3O4
Molecular weight
582.459000
Exact mass
581.128440
XLogP
6.9173
TPSA
73.6600
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
WYNJGGKMGSZIJC-UHFFFAOYSA-N
SMILES
CCOC(=O)C1(c2ccc(Cl)cc2)c2c(nn(-c3ccccc3OC)c2C(C)C)C(=O)N1c1ccc(F)c(Cl)c1
Aliases
BDBM143442 (preferred) 5-(3-Chloro-4-fluoro-phenyl)-4-(4-chloro-phenyl)-3-isopropyl-2-(2-methoxy-phenyl)-6-oxo-2,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazole-4-carboxylic acid ethyl ester (source_name) BDBM143442 (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:BDBM143442 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143442 Open - 10.7270/Q2K35SC8
PubChem CID89601811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1(c2ccc(Cl)cc2)c2c(nn(-c3ccccc3OC)c2C(C)C)C(=O)N1c1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006197/BDB006197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006197/BDB006197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006197/BDB006197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006197/BDB006197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006197/BDB006197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143442 IC50 5.2 nM Very high DOI: 10.7270/Q2K35SC8 1