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BDBM143348

E3L006123
Internal ID: BDB006123
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006123/BDB006123.sdf
Basic Properties
Compound ID
E3L006123
Internal ID
BDB006123
Molecular formula
C26H24Cl2FN5O
Molecular weight
512.416000
Exact mass
511.134194
XLogP
6.2924
TPSA
55.9500
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 7.90000000 nM
2 activity record(s) imported
InChIKey
HMYIFNWAXFJNOP-UHFFFAOYSA-N
SMILES
Cc1cc(Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)n(C)n1
Aliases
BDBM143348 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143348 (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:BDBM143348 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143348 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143348 Open - 10.7270/Q2K35SC8
PubChem CID89601894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006123/BDB006123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006123/BDB006123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006123/BDB006123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006123/BDB006123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006123/BDB006123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143348 IC50 7.9 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143348 IC50 15867 nM Low DOI: 10.7270/Q2K35SC8 1