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BDBM33013

E3L001703
Internal ID: BDB001703
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001703/BDB001703.sdf
Basic Properties
Compound ID
E3L001703
Internal ID
BDB001703
Molecular formula
C17H12N2O2S
Molecular weight
308.362000
Exact mass
308.061949
XLogP
3.3970
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FYEMGAFBYLDQQO-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1
Aliases
BDBM33013 (preferred) N-((2-Oxo-1,2-dihydrobenzo[cd]indol-6-yl)methyl)thiophene-2-carboxamide (source_name) BDBM33013 (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:BDBM33013 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33013 Open - 10.7270/Q21G0JQS
PubChem CID696714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001703/BDB001703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001703/BDB001703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001703/BDB001703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001703/BDB001703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001703/BDB001703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33013 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1