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BDBM33875

E3L001816
Internal ID: BDB001816
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001816/BDB001816.sdf
Basic Properties
Compound ID
E3L001816
Internal ID
BDB001816
Molecular formula
C17H13ClN4O2S
Molecular weight
372.837000
Exact mass
372.044774
XLogP
3.5344
TPSA
76.4700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UGCVCPZPXFXGRD-UHFFFAOYSA-N
SMILES
O=C(NN=Cc1ccc(OCc2cnc(Cl)s2)cc1)c1ccncc1
Aliases
BDBM33875 (preferred) BDBM33875 (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:BDBM33875 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33875 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=Cc1ccc(OCc2cnc(Cl)s2)cc1)c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001816/BDB001816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001816/BDB001816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001816/BDB001816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001816/BDB001816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001816/BDB001816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33875 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1