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BDBM50646619

E3L065083
Internal ID: BDB065083
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065083/BDB065083.sdf
Basic Properties
Compound ID
E3L065083
Internal ID
BDB065083
Molecular formula
C53H72N10O11S
Molecular weight
1057.285000
Exact mass
1056.510274
XLogP
4.1358
TPSA
274.4000
HBA / HBD
15 / 6
Rotatable bonds
27
Heavy atoms / rings
75 / 6
Activity summary
Kd unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
JPWOPFCHHBSUKB-UBCBJBLPSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1
Aliases
BDBM50646619 (preferred) BDBM50646619 (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:BDBM50646619 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646619 Open - 10.7270/Q2SJ1R9S PMID: 38941718
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)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]4CCNC4=O)cc3)nn2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065083/BDB065083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065083/BDB065083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065083/BDB065083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065083/BDB065083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065083/BDB065083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50646619 Kd 34 nM High DOI: 10.7270/Q2SJ1R9S
PMID: 38941718 		1