< Back to small molecule database

BDBM45562

E3L002692
Internal ID: BDB002692
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002692/BDB002692.sdf
Basic Properties
Compound ID
E3L002692
Internal ID
BDB002692
Molecular formula
C29H29N3O5
Molecular weight
499.567000
Exact mass
499.210721
XLogP
5.8385
TPSA
96.5700
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KQTYYQBJGBDVQQ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CC5CCC4C5)o3)c3ccccc3n2)cc1OC
Aliases
BDBM45562 (preferred) [5-[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methyl 2-(3-bicyclo[2.2.1]heptanyl)acetate (source_name) BDBM45562 (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:BDBM45562 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45562 Open - 10.7270/Q21G0JQS
PubChem CID3938083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CC5CCC4C5)o3)c3ccccc3n2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002692/BDB002692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002692/BDB002692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002692/BDB002692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002692/BDB002692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002692/BDB002692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45562 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1