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BDBM50447846

E3L056622
Internal ID: BDB056622
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056622/BDB056622.sdf
Basic Properties
Compound ID
E3L056622
Internal ID
BDB056622
Molecular formula
C19H28ClN3O3S
Molecular weight
413.971000
Exact mass
413.153990
XLogP
1.7659
TPSA
95.6600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 2
Activity summary
Ki unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
NTCIXIFCFSINOS-HOTGVXAUSA-N
SMILES
CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Aliases
BDBM50447846 (preferred) (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]thiomorpholine-3-carboxamide (source_name) BDBM50447846 (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:BDBM50447846 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50447846 Open - 10.1016/j.bmcl.2014.01.002 PMID: 24461292
PubChem CID60150643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056622/BDB056622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056622/BDB056622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056622/BDB056622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056622/BDB056622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056622/BDB056622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50447846 Ki 15000 nM Low DOI: 10.1016/j.bmcl.2014.01.002
PMID: 24461292 		1