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BDBM45517

E3L002648
Internal ID: BDB002648
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002648/BDB002648.sdf
Basic Properties
Compound ID
E3L002648
Internal ID
BDB002648
Molecular formula
C21H22N4O3S2
Molecular weight
442.566000
Exact mass
442.113333
XLogP
3.2685
TPSA
91.4000
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZPVRVGRPRCCHFM-UHFFFAOYSA-N
SMILES
O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
Aliases
BDBM45517 (preferred) N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-thiophen-2-ylmethyl-succinamide (source_name) BDBM45517 (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:BDBM45517 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45517 Open - 10.7270/Q21G0JQS
PubChem CID3205311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002648/BDB002648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002648/BDB002648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002648/BDB002648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002648/BDB002648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002648/BDB002648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45517 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1