< Back to small molecule database

BDBM33427

E3L001737
Internal ID: BDB001737
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001737/BDB001737.sdf
Basic Properties
Compound ID
E3L001737
Internal ID
BDB001737
Molecular formula
C17H13NO2S3
Molecular weight
359.497000
Exact mass
359.010842
XLogP
5.6946
TPSA
33.4500
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WDRUXMWBQABAFO-UHFFFAOYSA-N
SMILES
CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1
Aliases
BDBM33427 (preferred) (4,4-Dimethyl-1-thioxo-1,4-dihydro-[1,2]dithiolo[3,4-c]quinolin-5-yl)-furan-2-yl-methanone (source_name) BDBM33427 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33427 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33427 Open - 10.7270/Q2PV6HQB
PubChem CID565200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001737/BDB001737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001737/BDB001737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001737/BDB001737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001737/BDB001737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001737/BDB001737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33427 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1