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BDBM143380

E3L006141
Internal ID: BDB006141
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006141/BDB006141.sdf
Basic Properties
Compound ID
E3L006141
Internal ID
BDB006141
Molecular formula
C26H23Cl2FN4OS
Molecular weight
529.468000
Exact mass
528.095366
XLogP
7.3238
TPSA
51.0200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6.20000000 nM
2 activity record(s) imported
InChIKey
GKYIFSPUMLSNRN-UHFFFAOYSA-N
SMILES
Cc1nc(Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2F)C3=O)cs1
Aliases
BDBM143380 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143380 (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:BDBM143380 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143380 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143380 Open - 10.7270/Q2K35SC8
PubChem CID71586080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2F)C3=O)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006141/BDB006141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006141/BDB006141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006141/BDB006141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006141/BDB006141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006141/BDB006141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143380 IC50 6.2 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143380 IC50 13485 nM Low DOI: 10.7270/Q2K35SC8 1