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BDBM50650896

E3L065296
Internal ID: BDB065296
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065296/BDB065296.sdf
Basic Properties
Compound ID
E3L065296
Internal ID
BDB065296
Molecular formula
C22H16N2O5
Molecular weight
388.379000
Exact mass
388.105922
XLogP
3.4581
TPSA
115.6100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 147.00000000 nM
1 activity record(s) imported
InChIKey
MYDAOLARMWSMRJ-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2c1
Aliases
BDBM50650896 (preferred) (6-Carbamimidoylnaphthalen-2-yl) 7-methoxy-2-oxochromene-3-carboxylate (source_name) BDBM50650896 (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:BDBM50650896 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650896 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065296/BDB065296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065296/BDB065296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065296/BDB065296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065296/BDB065296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065296/BDB065296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650896 Ki 147 nM Moderate DOI: 10.7270/Q23B64TP
PMID: 37478556 		1