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BDBM50576033

E3L061223
Internal ID: BDB061223
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB061223/BDB061223.sdf
Basic Properties
Compound ID
E3L061223
Internal ID
BDB061223
Molecular formula
C31H33ClF3N3O4
Molecular weight
604.069000
Exact mass
603.211169
XLogP
6.5935
TPSA
91.5000
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 3
Activity summary
Ki unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
GLCVEDUJKHROJO-UHFFFAOYSA-N
SMILES
C#CCCCCC(=O)N(Cc1cc(F)c(F)c(F)c1)C(C(=O)NC(C)(C)C)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
Aliases
BDBM50576033 (preferred) ethyl 3-[2-(tert-butylamino)-1-[hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM50576033 (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:BDBM50576033 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50576033 Open - 10.1016/j.ejmech.2021.113425 PMID: 33862513
PubChem CID164618244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCCCC(=O)N(Cc1cc(F)c(F)c(F)c1)C(C(=O)NC(C)(C)C)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061223/BDB061223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061223/BDB061223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061223/BDB061223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061223/BDB061223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061223/BDB061223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50576033 Ki 9200 nM Low DOI: 10.1016/j.ejmech.2021.113425
PMID: 33862513 		1