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BDBM40100

E3L001984
Internal ID: BDB001984
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001984/BDB001984.sdf
Basic Properties
Compound ID
E3L001984
Internal ID
BDB001984
Molecular formula
C17H13BrN4S
Molecular weight
385.290000
Exact mass
384.004430
XLogP
4.3741
TPSA
43.0700
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GPSPWPSEXWUAEZ-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
Aliases
BDBM40100 (preferred) 6-(4-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (source_name) BDBM40100 (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:BDBM40100 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40100 Open - 10.7270/Q21G0JQS
PubChem CID1310031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001984/BDB001984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001984/BDB001984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001984/BDB001984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001984/BDB001984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001984/BDB001984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40100 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1