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BDBM50650893

E3L065293
Internal ID: BDB065293
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065293/BDB065293.sdf
Basic Properties
Compound ID
E3L065293
Internal ID
BDB065293
Molecular formula
C22H16N2O4
Molecular weight
372.380000
Exact mass
372.111007
XLogP
3.7579
TPSA
106.3800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 5190.00000000 nM
1 activity record(s) imported
InChIKey
LOCHWXVTCJCGRE-UHFFFAOYSA-N
SMILES
Cc1ccc2oc(=O)c(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)cc2c1
Aliases
BDBM50650893 (preferred) (6-Carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate (source_name) BDBM50650893 (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:BDBM50650893 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650893 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2oc(=O)c(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065293/BDB065293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065293/BDB065293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065293/BDB065293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065293/BDB065293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065293/BDB065293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650893 Ki 5190 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1