< Back to small molecule database

BDBM50459953

E3L057001
Internal ID: BDB057001
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057001/BDB057001.sdf
Basic Properties
Compound ID
E3L057001
Internal ID
BDB057001
Molecular formula
C24H29FN4O5S
Molecular weight
504.584000
Exact mass
504.184269
XLogP
1.0642
TPSA
131.8600
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
KPVWXDKGVYUNBF-OAOYMFHYSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H](C)O)cc1
Aliases
BDBM50459953 (preferred) (2S,4R)-1-[(2S,3R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-hydroxybutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50459953 (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:BDBM50459953 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459953 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
PubChem CID145967743 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)C2(F)CC2)[C@@H](C)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057001/BDB057001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057001/BDB057001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057001/BDB057001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057001/BDB057001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057001/BDB057001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459953 Kd 370 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1