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BDBM143369

E3L006133
Internal ID: BDB006133
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006133/BDB006133.sdf
Basic Properties
Compound ID
E3L006133
Internal ID
BDB006133
Molecular formula
C32H39Cl2N5O2
Molecular weight
596.603000
Exact mass
595.248081
XLogP
7.5099
TPSA
70.4700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
PSBHMQFAIJWIBA-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CC3CCN(C(=O)NC(C)C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C
Aliases
BDBM143369 (preferred) 4-[[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide (source_name) BDBM143369 (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:BDBM143369 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143369 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143369 Open - 10.7270/Q2K35SC8
PubChem CID89602070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CC3CCN(C(=O)NC(C)C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006133/BDB006133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006133/BDB006133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006133/BDB006133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006133/BDB006133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006133/BDB006133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143369 IC50 2.1 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143369 IC50 12337 nM Low DOI: 10.7270/Q2K35SC8 1