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BDBM50605141

E3L062688
Internal ID: BDB062688
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062688/BDB062688.sdf
Basic Properties
Compound ID
E3L062688
Internal ID
BDB062688
Molecular formula
C36H41Cl2F2N3O4
Molecular weight
688.643000
Exact mass
687.244219
XLogP
7.2998
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
Ki unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
DJMRJWCBIVNQQJ-FWULRAEBSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CN[C@H]1CC[C@H](O)CC1)c1ccc(Cl)cc1F
Aliases
BDBM50605141 (preferred) BDBM50605141 (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:BDBM50605141 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605141 Open - 10.7270/Q2V69PP3 PMID: 35420431
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CN[C@H]1CC[C@H](O)CC1)c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062688/BDB062688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062688/BDB062688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062688/BDB062688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062688/BDB062688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062688/BDB062688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605141 Ki 34 nM High DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1