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BDBM42783

E3L002130
Internal ID: BDB002130
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002130/BDB002130.sdf
Basic Properties
Compound ID
E3L002130
Internal ID
BDB002130
Molecular formula
C13H16N2O3S
Molecular weight
280.349000
Exact mass
280.088163
XLogP
1.4532
TPSA
81.4200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RFMLAKZJWGLPEF-UHFFFAOYSA-N
SMILES
NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
Aliases
BDBM42783 (preferred) N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)oxolane-2-carboxamide (source_name) BDBM42783 (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:BDBM42783 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42783 Open - 10.7270/Q21G0JQS
PubChem CID2970466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002130/BDB002130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002130/BDB002130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002130/BDB002130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002130/BDB002130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002130/BDB002130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM42783 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1