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BDBM45299

E3L002430
Internal ID: BDB002430
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002430/BDB002430.sdf
Basic Properties
Compound ID
E3L002430
Internal ID
BDB002430
Molecular formula
C20H11N3O3
Molecular weight
341.326000
Exact mass
341.080041
XLogP
3.6904
TPSA
76.3000
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DJJHOAXPBRBBGN-UHFFFAOYSA-N
SMILES
O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
Aliases
BDBM45299 (preferred) 6-(3-Benzooxazol-2-yl-phenyl)-pyrrolo[3,4-b]pyridine-5,7-dione (source_name) BDBM45299 (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:BDBM45299 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45299 Open - 10.7270/Q21G0JQS
PubChem CID649463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002430/BDB002430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002430/BDB002430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002430/BDB002430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002430/BDB002430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002430/BDB002430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45299 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1