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BDBM143356

E3L006127
Internal ID: BDB006127
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006127/BDB006127.sdf
Basic Properties
Compound ID
E3L006127
Internal ID
BDB006127
Molecular formula
C31H36Cl2N4O3
Molecular weight
583.560000
Exact mass
582.216446
XLogP
6.3009
TPSA
78.6700
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 4.20000000 nM
2 activity record(s) imported
InChIKey
VPQHGGCCSNCLAC-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CC(=O)N3CCC(CCO)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C
Aliases
BDBM143356 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143356 (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:BDBM143356 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143356 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143356 Open - 10.7270/Q2K35SC8
PubChem CID71585881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CC(=O)N3CCC(CCO)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006127/BDB006127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006127/BDB006127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006127/BDB006127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006127/BDB006127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006127/BDB006127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143356 IC50 4.2 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143356 IC50 18888 nM Low DOI: 10.7270/Q2K35SC8 1