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BDBM50264453

E3L050312
Internal ID: BDB050312
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050312/BDB050312.sdf
Basic Properties
Compound ID
E3L050312
Internal ID
BDB050312
Molecular formula
C43H42N6O3S2
Molecular weight
754.982000
Exact mass
754.275981
XLogP
8.2693
TPSA
99.6900
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
54 / 8
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
LVFIFRMFZBIODZ-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(N2CCCCC2)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(N6CCOCC6)cc5)cnc34)cccc2c1
Aliases
BDBM50264453 (preferred) 8-[[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]-N-[(4-piperidin-1-ylphenyl)methyl]quinoline-3-carboxamide (source_name) BDBM50264453 (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:BDBM50264453 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264453 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID137644429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(N2CCCCC2)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(N6CCOCC6)cc5)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050312/BDB050312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050312/BDB050312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050312/BDB050312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050312/BDB050312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050312/BDB050312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264453 IC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1