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BDBM50637327

E3L064669
Internal ID: BDB064669
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064669/BDB064669.sdf
Basic Properties
Compound ID
E3L064669
Internal ID
BDB064669
Molecular formula
C19H18Cl2N2O3
Molecular weight
393.270000
Exact mass
392.069448
XLogP
2.8852
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 52000.00000000 nM
1 activity record(s) imported
InChIKey
POSPLUDREYFAQC-PBHICJAKSA-N
SMILES
O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1Cl
Aliases
BDBM50637327 (preferred) (2s,4r)-1-(2-Chlorophenyl)carbonyl-N-[(4-Chlorophenyl)methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide (source_name) BDBM50637327 (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:BDBM50637327 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637327 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID66545746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064669/BDB064669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064669/BDB064669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064669/BDB064669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064669/BDB064669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064669/BDB064669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50637327 IC50 52000 nM Low DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1