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BDBM40367

E3L002034
Internal ID: BDB002034
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002034/BDB002034.sdf
Basic Properties
Compound ID
E3L002034
Internal ID
BDB002034
Molecular formula
C17H23N3O3
Molecular weight
317.389000
Exact mass
317.173942
XLogP
3.3420
TPSA
79.7900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UJGCCRPWGDSHRC-UHFFFAOYSA-N
SMILES
CCCCC1(CC)C(=O)NC(=O)N=C1Nc1ccc(OC)cc1
Aliases
BDBM40367 (preferred) 2,4(3H,5H)-Pyrimidinedione, 5-butyl-5-ethyl-6-((4-methoxyphenyl)amino)- (source_name) BDBM40367 (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:BDBM40367 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40367 Open - 10.7270/Q2BC3WZZ
PubChem CID135463949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1(CC)C(=O)NC(=O)N=C1Nc1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002034/BDB002034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002034/BDB002034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002034/BDB002034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002034/BDB002034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002034/BDB002034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40367 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1