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2-(2,5-Dimethyl-phenyl)-benzooxazol-5-ylamine

E3L001968
Internal ID: BDB001968
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001968/BDB001968.sdf
Basic Properties
Compound ID
E3L001968
Internal ID
BDB001968
Molecular formula
C15H14N2O
Molecular weight
238.290000
Exact mass
238.110613
XLogP
3.6938
TPSA
52.0500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MIEJFZAQVLWYJH-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1
Aliases
BDBM38276 (preferred) 2-(2,5-Dimethyl-phenyl)-benzooxazol-5-ylamine (source_name) BDBM38276 (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:BDBM38276 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38276 Open - 10.7270/Q21G0JQS
PubChem CID649840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001968/BDB001968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001968/BDB001968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001968/BDB001968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001968/BDB001968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001968/BDB001968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM38276 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1