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BDBM40351

E3L002018
Internal ID: BDB002018
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002018/BDB002018.sdf
Basic Properties
Compound ID
E3L002018
Internal ID
BDB002018
Molecular formula
C23H24N4O3
Molecular weight
404.470000
Exact mass
404.184841
XLogP
1.8130
TPSA
90.3300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XQFMAOSAMUMPHE-UHFFFAOYSA-N
SMILES
Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
Aliases
BDBM40351 (preferred) 6-amino-1-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-methylpyrimidine-2,4-dione (source_name) BDBM40351 (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:BDBM40351 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40351 Open - 10.7270/Q2BC3WZZ
PubChem CID2087892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002018/BDB002018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002018/BDB002018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002018/BDB002018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002018/BDB002018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002018/BDB002018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40351 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1