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BDBM50264424

E3L050305
Internal ID: BDB050305
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050305/BDB050305.sdf
Basic Properties
Compound ID
E3L050305
Internal ID
BDB050305
Molecular formula
C20H14N4O2S2
Molecular weight
406.492000
Exact mass
406.055818
XLogP
3.7802
TPSA
111.9600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
PYKBGJHTBCZDGQ-UHFFFAOYSA-N
SMILES
NC(=O)c1cnc2c(SSc3cccc4cc(C(N)=O)cnc34)cccc2c1
Aliases
BDBM50264424 (preferred) 8-[(3-Carbamoylquinolin-8-yl)disulfanyl]quinoline-3-carboxamide (source_name) BDBM50264424 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95630 STAMBP;AMSH
STAM-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264424 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264424 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126599623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cnc2c(SSc3cccc4cc(C(N)=O)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050305/BDB050305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050305/BDB050305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050305/BDB050305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050305/BDB050305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050305/BDB050305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264424 IC50 1700 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1