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BDBM50459959

E3L057007
Internal ID: BDB057007
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057007/BDB057007.sdf
Basic Properties
Compound ID
E3L057007
Internal ID
BDB057007
Molecular formula
C28H40N4O4S
Molecular weight
528.719000
Exact mass
528.277027
XLogP
3.6636
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 3
Activity summary
Kd unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
YHCWTMCHWMELSK-ZFGGDYGUSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)cc1
Aliases
BDBM50459959 (preferred) (2S,4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50459959 (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:BDBM50459959 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459959 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
PubChem CID135302662 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)CC(C)(C)C)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057007/BDB057007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057007/BDB057007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057007/BDB057007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057007/BDB057007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057007/BDB057007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459959 Kd 450 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1