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BDBM45330

E3L002461
Internal ID: BDB002461
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002461/BDB002461.sdf
Basic Properties
Compound ID
E3L002461
Internal ID
BDB002461
Molecular formula
C23H21N5O2
Molecular weight
399.454000
Exact mass
399.169525
XLogP
3.7102
TPSA
74.8300
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PHRBMNCELVGVCC-UHFFFAOYSA-N
SMILES
CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
Aliases
BDBM45330 (preferred) 3-(3-ethoxypropyl)-11-phenyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one (source_name) BDBM45330 (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:BDBM45330 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45330 Open - 10.7270/Q21G0JQS
PubChem CID663690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002461/BDB002461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002461/BDB002461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002461/BDB002461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002461/BDB002461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002461/BDB002461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45330 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1