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BDBM50605105

E3L062652
Internal ID: BDB062652
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062652/BDB062652.sdf
Basic Properties
Compound ID
E3L062652
Internal ID
BDB062652
Molecular formula
C31H33Cl2F2N3O4
Molecular weight
620.524000
Exact mass
619.181618
XLogP
6.3740
TPSA
113.6800
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
42 / 4
Activity summary
Ki unknown 6.50000000 nM
3 activity record(s) imported
InChIKey
FTIGDJCVLXFSBP-LJQIRTBHSA-N
SMILES
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50605105 (preferred) BDBM50605105 (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:BDBM50605105 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50605105 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605105 Open - 10.1021/acs.jmedchem.3c01815; 10.7270/Q2V69PP3 PMID: 38062557; 35420431
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062652/BDB062652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062652/BDB062652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062652/BDB062652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062652/BDB062652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062652/BDB062652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605105 Ki 6.5 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605105 Ki 9.5 nM Very high DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50605105 Ki 13300 nM Low DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1