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BDBM143412

E3L006168
Internal ID: BDB006168
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006168/BDB006168.sdf
Basic Properties
Compound ID
E3L006168
Internal ID
BDB006168
Molecular formula
C29H27Cl2FN4O3S
Molecular weight
601.531000
Exact mass
600.116495
XLogP
6.5490
TPSA
84.3000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 6.80000000 nM
2 activity record(s) imported
InChIKey
LHKYSLQAJSHGLY-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Cc1ccc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2F)C3=O)cc1
Aliases
BDBM143412 (preferred) 1-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]phenyl]-N-methylmethanesulfonamide (source_name) BDBM143412 (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:BDBM143412 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143412 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143412 Open - 10.7270/Q2K35SC8
PubChem CID89601521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Cc1ccc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cccc(Cl)c2F)C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006168/BDB006168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006168/BDB006168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006168/BDB006168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006168/BDB006168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006168/BDB006168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143412 IC50 6.8 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143412 IC50 12568 nM Low DOI: 10.7270/Q2K35SC8 1