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BDBM32821

E3L001660
Internal ID: BDB001660
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001660/BDB001660.sdf
Basic Properties
Compound ID
E3L001660
Internal ID
BDB001660
Molecular formula
C20H18N2O2S
Molecular weight
350.443000
Exact mass
350.108899
XLogP
4.4780
TPSA
51.2200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BVKHVUZELWXEFK-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2
Aliases
BDBM32821 (preferred) N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide (source_name) BDBM32821 (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:BDBM32821 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32821 Open - 10.7270/Q21G0JQS
PubChem CID3553484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001660/BDB001660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001660/BDB001660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001660/BDB001660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001660/BDB001660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001660/BDB001660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32821 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1