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BDBM45403

E3L002534
Internal ID: BDB002534
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002534/BDB002534.sdf
Basic Properties
Compound ID
E3L002534
Internal ID
BDB002534
Molecular formula
C14H12BrNO3S2
Molecular weight
386.292000
Exact mass
384.944197
XLogP
4.0997
TPSA
55.4000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 44436.00000000 nM
1 activity record(s) imported
InChIKey
ZDVVDPVIAGPVID-UHFFFAOYSA-N
SMILES
COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2
Aliases
BDBM45403 (preferred) methyl 2-{[(5-bromo-2-thienyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (source_name) BDBM45403 (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:BDBM45403 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45403 Open - 10.7270/Q21G0JQS
PubChem CID1246977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002534/BDB002534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002534/BDB002534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002534/BDB002534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002534/BDB002534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002534/BDB002534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45403 IC50 44436 nM Low DOI: 10.7270/Q21G0JQS 1