< Back to small molecule database

BDBM45316

E3L002447
Internal ID: BDB002447
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002447/BDB002447.sdf
Basic Properties
Compound ID
E3L002447
Internal ID
BDB002447
Molecular formula
C17H13N3O3
Molecular weight
307.309000
Exact mass
307.095691
XLogP
3.4125
TPSA
77.5800
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 16398.00000000 nM
1 activity record(s) imported
InChIKey
CLQYYXUSAQGRMT-UHFFFAOYSA-N
SMILES
CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccn1
Aliases
BDBM45316 (preferred) BDBM45316 (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:BDBM45316 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45316 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002447/BDB002447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002447/BDB002447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002447/BDB002447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002447/BDB002447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002447/BDB002447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45316 IC50 16398 nM Low DOI: 10.7270/Q21G0JQS 1