< Back to small molecule database

BDBM32708

E3L001619
Internal ID: BDB001619
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001619/BDB001619.sdf
Basic Properties
Compound ID
E3L001619
Internal ID
BDB001619
Molecular formula
C18H16N2O5S
Molecular weight
372.402000
Exact mass
372.077993
XLogP
3.7443
TPSA
94.6800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DJVAQDHVRRGQLI-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
Aliases
BDBM32708 (preferred) 3-({[5-(3,5-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}methyl)benzoic acid (source_name) BDBM32708 (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:BDBM32708 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32708 Open - 10.7270/Q2PV6HQB
PubChem CID1261055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001619/BDB001619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001619/BDB001619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001619/BDB001619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001619/BDB001619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001619/BDB001619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32708 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1