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BDBM50650892

E3L065292
Internal ID: BDB065292
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065292/BDB065292.sdf
Basic Properties
Compound ID
E3L065292
Internal ID
BDB065292
Molecular formula
C21H13BrN2O4
Molecular weight
437.249000
Exact mass
436.005869
XLogP
4.2120
TPSA
106.3800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 3610.00000000 nM
1 activity record(s) imported
InChIKey
JGBKESBUYUNPNF-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc2cc(OC(=O)c3cc4cc(Br)ccc4oc3=O)ccc2c1
Aliases
BDBM50650892 (preferred) (6-Carbamimidoylnaphthalen-2-yl) 6-bromo-2-oxochromene-3-carboxylate (source_name) BDBM50650892 (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:BDBM50650892 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650892 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc2cc(OC(=O)c3cc4cc(Br)ccc4oc3=O)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065292/BDB065292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065292/BDB065292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065292/BDB065292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065292/BDB065292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065292/BDB065292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650892 Ki 3610 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1