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BDBM143450

E3L006203
Internal ID: BDB006203
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006203/BDB006203.sdf
Basic Properties
Compound ID
E3L006203
Internal ID
BDB006203
Molecular formula
C31H28ClF3N4O2
Molecular weight
581.038000
Exact mass
580.185288
XLogP
7.3941
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 5.70000000 nM
2 activity record(s) imported
InChIKey
CRWXYYDAMBWTKL-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(C)c(-n2nc3c(c2C(C)C)C(c2ccc(C(F)(F)F)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM143450 (preferred) 3-[5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-4H-pyrrolo[3,4-c]pyrazol-2-yl]-N,4-dimethylbenzamide (source_name) BDBM143450 (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:BDBM143450 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143450 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143450 Open - 10.7270/Q2K35SC8
PubChem CID89601389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(C)c(-n2nc3c(c2C(C)C)C(c2ccc(C(F)(F)F)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006203/BDB006203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006203/BDB006203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006203/BDB006203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006203/BDB006203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006203/BDB006203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143450 IC50 5.7 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143450 IC50 12894 nM Low DOI: 10.7270/Q2K35SC8 1