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BDBM50631192

E3L064266
Internal ID: BDB064266
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064266/BDB064266.sdf
Basic Properties
Compound ID
E3L064266
Internal ID
BDB064266
Molecular formula
C52H64N6O7S
Molecular weight
917.186000
Exact mass
916.455719
XLogP
9.3932
TPSA
183.9400
HBA / HBD
10 / 4
Rotatable bonds
20
Heavy atoms / rings
66 / 7
Activity summary
Kd unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
OXICLXLJBMPGTO-LMIZGRGHSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
Aliases
BDBM50631192 (preferred) BDBM50631192 (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:BDBM50631192 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631192 Open - 10.1021/acs.jmedchem.3c01137 PMID: 38009718
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064266/BDB064266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064266/BDB064266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064266/BDB064266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064266/BDB064266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064266/BDB064266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50631192 Kd 130 nM Moderate DOI: 10.1021/acs.jmedchem.3c01137
PMID: 38009718 		1