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BDBM50637326

E3L064668
Internal ID: BDB064668
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064668/BDB064668.sdf
Basic Properties
Compound ID
E3L064668
Internal ID
BDB064668
Molecular formula
C22H24N4O5
Molecular weight
424.457000
Exact mass
424.174670
XLogP
1.7671
TPSA
121.7000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 12700.00000000 nM
1 activity record(s) imported
InChIKey
ATLFUVSBWFVMCI-MJGOQNOKSA-N
SMILES
Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ocnc3C)cc2)on1
Aliases
BDBM50637326 (preferred) (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50637326 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637326 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637326 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID71608568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ocnc3C)cc2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064668/BDB064668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064668/BDB064668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064668/BDB064668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064668/BDB064668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064668/BDB064668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50637326 IC50 12700 nM Low DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1