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BDBM192222

E3L008068
Internal ID: BDB008068
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008068/BDB008068.sdf
Basic Properties
Compound ID
E3L008068
Internal ID
BDB008068
Molecular formula
C23H21ClF3N3O4
Molecular weight
495.885000
Exact mass
495.117268
XLogP
4.5512
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
Ki unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
IVDZLWAENNVXGL-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)cc1F
Aliases
BDBM192222 (preferred) 3-[2-(tert-butylamino)-1-[formyl-[(2,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192222 (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:BDBM192222 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192222 Open - 10.7270/Q2DR2T9N
PubChem CID88561263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008068/BDB008068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008068/BDB008068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008068/BDB008068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008068/BDB008068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008068/BDB008068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192222 Ki 2.3 nM Very high DOI: 10.7270/Q2DR2T9N 1