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BDBM50605112

E3L062659
Internal ID: BDB062659
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062659/BDB062659.sdf
Basic Properties
Compound ID
E3L062659
Internal ID
BDB062659
Molecular formula
C33H33Cl2F2N3O7
Molecular weight
692.543000
Exact mass
691.166362
XLogP
5.6161
TPSA
154.0600
HBA / HBD
6 / 5
Rotatable bonds
9
Heavy atoms / rings
47 / 4
Activity summary
Ki unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
TTXBNAPVSVQXDD-OJABCDTNSA-N
SMILES
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC(=O)C(=O)O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50605112 (preferred) BDBM50605112 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50605112 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605112 Open - 10.7270/Q2V69PP3 PMID: 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@](CNC(=O)C(=O)O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062659/BDB062659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062659/BDB062659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062659/BDB062659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062659/BDB062659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062659/BDB062659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605112 Ki 4.1 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1