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BDBM50461568

E3L057098
Internal ID: BDB057098
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057098/BDB057098.sdf
Basic Properties
Compound ID
E3L057098
Internal ID
BDB057098
Molecular formula
C21H26N4O3S2
Molecular weight
446.598000
Exact mass
446.144633
XLogP
2.0219
TPSA
94.5600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 7070.00000000 nM
2 activity record(s) imported
InChIKey
XGBXEQHIGHVMKO-VHSSKADRSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50461568 (preferred) N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (source_name) BDBM50461568 (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:BDBM50461568 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461568 Open - 10.1016/j.bmc.2018.03.034 PMID: 29650462
PubChem CID132990907 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(=O)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/BDB057098/BDB057098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057098/BDB057098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057098/BDB057098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057098/BDB057098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057098/BDB057098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50461568 Kd 9400 nM Low DOI: 10.1016/j.bmc.2018.03.034
PMID: 29650462 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50461568 Kd 7070 nM Low DOI: 10.1016/j.bmc.2018.03.034
PMID: 29650462 		1