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BDBM50461570

E3L057100
Internal ID: BDB057100
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057100/BDB057100.sdf
Basic Properties
Compound ID
E3L057100
Internal ID
BDB057100
Molecular formula
C21H26N4O2S3
Molecular weight
462.666000
Exact mass
462.121789
XLogP
2.8227
TPSA
77.4900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Kd > 13000.00000000 nM
2 activity record(s) imported
InChIKey
NPFDMJWSPHYAKU-VHSSKADRSA-N
SMILES
CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50461570 (preferred) N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]pyrrolidin-1-yl]-1-sulfanylidenepropan-2-yl]acetamide (source_name) BDBM50461570 (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:BDBM50461570 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461570 Open - 10.1016/j.bmc.2018.03.034 PMID: 29650462
PubChem CID132990909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057100/BDB057100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057100/BDB057100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057100/BDB057100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057100/BDB057100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057100/BDB057100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50461570 Kd >13000 nM Low DOI: 10.1016/j.bmc.2018.03.034
PMID: 29650462 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50461570 Kd 21600 nM Low DOI: 10.1016/j.bmc.2018.03.034
PMID: 29650462 		1