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Tfa-Gly(tBu)-Hyp-Unk

E3L056998
Internal ID: BDB056998
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056998/BDB056998.sdf
Basic Properties
Compound ID
E3L056998
Internal ID
BDB056998
Molecular formula
C24H29F3N4O4S
Molecular weight
526.581000
Exact mass
526.186161
XLogP
2.7897
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 3
Activity summary
Kd unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
LDFHQQVQPPLUDX-ZIFCJYIRSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)cc1
Aliases
BDBM50459950 (preferred) Tfa-Gly(tBu)-Hyp-Unk (source_name) BDBM50459950 (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:BDBM50459950 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459950 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
PubChem CID145986800 Open -
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)C(F)(F)F)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056998/BDB056998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056998/BDB056998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056998/BDB056998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056998/BDB056998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056998/BDB056998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459950 Kd 270 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1