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BDBM45359

E3L002490
Internal ID: BDB002490
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002490/BDB002490.sdf
Basic Properties
Compound ID
E3L002490
Internal ID
BDB002490
Molecular formula
C16H15ClN6O4
Molecular weight
390.787000
Exact mass
390.084331
XLogP
0.3099
TPSA
121.0000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FBOCQEUIXUUCPV-UHFFFAOYSA-N
SMILES
CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
Aliases
BDBM45359 (preferred) Ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate (source_name) BDBM45359 (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:BDBM45359 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45359 Open - 10.7270/Q21G0JQS
PubChem CID3235926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002490/BDB002490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002490/BDB002490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002490/BDB002490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002490/BDB002490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002490/BDB002490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45359 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1