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BDBM45619

E3L002749
Internal ID: BDB002749
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002749/BDB002749.sdf
Basic Properties
Compound ID
E3L002749
Internal ID
BDB002749
Molecular formula
C21H28N2OS
Molecular weight
356.535000
Exact mass
356.192235
XLogP
4.8439
TPSA
33.2000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GXHUYHUQMWFDKI-UHFFFAOYSA-N
SMILES
Cc1ncc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)s1
Aliases
BDBM45619 (preferred) (4-Tert-butylphenyl){1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methanone (source_name) BDBM45619 (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:BDBM45619 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45619 Open - 10.7270/Q21G0JQS
PubChem CID16192322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002749/BDB002749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002749/BDB002749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002749/BDB002749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002749/BDB002749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002749/BDB002749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45619 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1