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BDBM50605106

E3L062653
Internal ID: BDB062653
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062653/BDB062653.sdf
Basic Properties
Compound ID
E3L062653
Internal ID
BDB062653
Molecular formula
C33H37Cl2F2N3O4
Molecular weight
648.578000
Exact mass
647.212918
XLogP
7.0248
TPSA
99.6900
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
44 / 4
Activity summary
Ki unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
IHTLUCFWZSRECR-HNZCNSHZSA-N
SMILES
CCNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F
Aliases
BDBM50605106 (preferred) BDBM50605106 (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:BDBM50605106 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605106 Open - 10.7270/Q2V69PP3 PMID: 35420431
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062653/BDB062653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062653/BDB062653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062653/BDB062653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062653/BDB062653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062653/BDB062653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605106 Ki 2.3 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1