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BDBM50631476

E3L064335
Internal ID: BDB064335
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB064335/BDB064335.sdf
Basic Properties
Compound ID
E3L064335
Internal ID
BDB064335
Molecular formula
C32H35Cl2FN4O3
Molecular weight
613.561000
Exact mass
612.207025
XLogP
6.3631
TPSA
91.4900
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
ZPQMJWAPZQDKRB-ULWUHOHFSA-N
SMILES
CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
Aliases
BDBM50631476 (preferred) BDBM50631476 (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:BDBM50631476 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631476 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631476 Open - 10.1021/acs.jmedchem.3c01815 PMID: 38062557
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064335/BDB064335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064335/BDB064335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064335/BDB064335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064335/BDB064335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064335/BDB064335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50631476 Ki 2.5 nM Very high DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50631476 Ki >27 nM Uncertain DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1