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BDBM45572

E3L002702
Internal ID: BDB002702
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002702/BDB002702.sdf
Basic Properties
Compound ID
E3L002702
Internal ID
BDB002702
Molecular formula
C16H16BrN3O2S
Molecular weight
394.294000
Exact mass
393.014660
XLogP
3.0573
TPSA
70.5600
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GOZVPOAXFAHKPG-UHFFFAOYSA-N
SMILES
O=C(CCC(=O)NN=Cc1ccc(Br)s1)NCc1ccccc1
Aliases
BDBM45572 (preferred) N-benzyl-N'-[(5-bromothiophen-2-yl)methylideneamino]butanediamide (source_name) BDBM45572 (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:BDBM45572 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45572 Open - 10.7270/Q21G0JQS
PubChem CID3813249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC(=O)NN=Cc1ccc(Br)s1)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002702/BDB002702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002702/BDB002702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002702/BDB002702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002702/BDB002702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002702/BDB002702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45572 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1