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BDBM45419

E3L002550
Internal ID: BDB002550
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002550/BDB002550.sdf
Basic Properties
Compound ID
E3L002550
Internal ID
BDB002550
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
3.2456
TPSA
90.6300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZTLHXVCKKPQTCM-UHFFFAOYSA-N
SMILES
COc1ccc(C2C(C(=O)Nc3ccccc3OC)C(C)=Nc3ncnn32)cc1
Aliases
BDBM45419 (preferred) N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (source_name) BDBM45419 (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:BDBM45419 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45419 Open - 10.7270/Q21G0JQS
PubChem CID91896658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2C(C(=O)Nc3ccccc3OC)C(C)=Nc3ncnn32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002550/BDB002550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002550/BDB002550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002550/BDB002550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002550/BDB002550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002550/BDB002550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45419 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1