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BDBM50647304

E3L065174
Internal ID: BDB065174
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065174/BDB065174.sdf
Basic Properties
Compound ID
E3L065174
Internal ID
BDB065174
Molecular formula
C51H57F2N9O7S2
Molecular weight
1010.203000
Exact mass
1009.379044
XLogP
6.2538
TPSA
210.0300
HBA / HBD
12 / 5
Rotatable bonds
16
Heavy atoms / rings
71 / 8
Activity summary
IC50 unknown 6.80000000 nM
1 activity record(s) imported
InChIKey
MBCAVOCJJAQHHT-FGUOTCRGSA-N
SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)cc23)c1F
Aliases
BDBM50647304 (preferred) BDBM50647304 (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:BDBM50647304 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647304 Open - 10.7270/Q2KP86VH PMID: 38788299
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)cc23)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065174/BDB065174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065174/BDB065174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065174/BDB065174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065174/BDB065174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065174/BDB065174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50647304 IC50 6.8 nM Very high DOI: 10.7270/Q2KP86VH
PMID: 38788299 		1