< Back to small molecule database

Capzimin

E3L050300
Internal ID: BDB050300
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050300/BDB050300.sdf
Basic Properties
Compound ID
E3L050300
Internal ID
BDB050300
Molecular formula
C30H24N6O2S4
Molecular weight
628.830000
Exact mass
628.084358
XLogP
6.4404
TPSA
109.7600
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
RNEOHKZPZKEZCQ-UHFFFAOYSA-N
SMILES
O=C(NCCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5nccs5)cnc34)cccc2c1
Aliases
BDBM50264419 (preferred) Capzimin (source_name) BDBM50264419 (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:BDBM50264419 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264419 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126599606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5nccs5)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050300/BDB050300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050300/BDB050300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050300/BDB050300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050300/BDB050300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050300/BDB050300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264419 IC50 4500 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1