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BDBM45378

E3L002509
Internal ID: BDB002509
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002509/BDB002509.sdf
Basic Properties
Compound ID
E3L002509
Internal ID
BDB002509
Molecular formula
C18H16BrNO4
Molecular weight
390.233000
Exact mass
389.026270
XLogP
3.4528
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BMPCFTVFJUUIBJ-UHFFFAOYSA-N
SMILES
COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br
Aliases
BDBM45378 (preferred) 3-(3-Bromo-4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid (source_name) BDBM45378 (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:BDBM45378 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45378 Open - 10.7270/Q21G0JQS
PubChem CID3244052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002509/BDB002509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002509/BDB002509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002509/BDB002509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002509/BDB002509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002509/BDB002509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45378 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1