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BDBM33847

E3L001811
Internal ID: BDB001811
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001811/BDB001811.sdf
Basic Properties
Compound ID
E3L001811
Internal ID
BDB001811
Molecular formula
C16H15ClN4O
Molecular weight
314.776000
Exact mass
314.093439
XLogP
3.4170
TPSA
55.0500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JMTYXHDTVKJJJB-UHFFFAOYSA-N
SMILES
CN(Cc1ccccn1)Cc1nc(-c2ccc(Cl)cc2)no1
Aliases
BDBM33847 (preferred) 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine (source_name) BDBM33847 (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:BDBM33847 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33847 Open - 10.7270/Q21G0JQS
PubChem CID16190432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccccn1)Cc1nc(-c2ccc(Cl)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001811/BDB001811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001811/BDB001811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001811/BDB001811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001811/BDB001811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001811/BDB001811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33847 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1