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BDBM45612

E3L002742
Internal ID: BDB002742
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002742/BDB002742.sdf
Basic Properties
Compound ID
E3L002742
Internal ID
BDB002742
Molecular formula
C16H17N3O2S
Molecular weight
315.398000
Exact mass
315.104148
XLogP
3.0374
TPSA
74.2500
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GOMXOOBWXAXNNW-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
Aliases
BDBM45612 (preferred) N-{[(2-hydroxy-5-isopropylphenyl)amino]carbonothioyl}nicotinamide (source_name) BDBM45612 (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:BDBM45612 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45612 Open - 10.7270/Q21G0JQS
PubChem CID889369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002742/BDB002742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002742/BDB002742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002742/BDB002742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002742/BDB002742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002742/BDB002742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45612 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1