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BDBM50647544

E3L065181
Internal ID: BDB065181
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065181/BDB065181.sdf
Basic Properties
Compound ID
E3L065181
Internal ID
BDB065181
Molecular formula
C50H64ClFN10O6S2
Molecular weight
1019.711000
Exact mass
1018.412428
XLogP
6.6969
TPSA
194.2500
HBA / HBD
14 / 5
Rotatable bonds
18
Heavy atoms / rings
70 / 8
Activity summary
Kd unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
HKSBXNVKPFTBIG-ASVLSVEYSA-N
SMILES
CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
Aliases
BDBM50647544 (preferred) BDBM50647544 (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:BDBM50647544 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647544 Open - 10.7270/Q2891BKB PMID: 38942127
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065181/BDB065181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065181/BDB065181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065181/BDB065181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065181/BDB065181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065181/BDB065181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50647544 Kd 326 nM Moderate DOI: 10.7270/Q2891BKB
PMID: 38942127 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50647544 Kd 160 nM Moderate DOI: 10.7270/Q2891BKB
PMID: 38942127 		1