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BDBM45635

E3L002765
Internal ID: BDB002765
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002765/BDB002765.sdf
Basic Properties
Compound ID
E3L002765
Internal ID
BDB002765
Molecular formula
C22H19N3O3
Molecular weight
373.412000
Exact mass
373.142641
XLogP
2.9274
TPSA
79.3700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CWPZSHSISUCXSC-UHFFFAOYSA-N
SMILES
O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
Aliases
BDBM45635 (preferred) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide (source_name) BDBM45635 (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:BDBM45635 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45635 Open - 10.7270/Q21G0JQS
PubChem CID2851703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002765/BDB002765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002765/BDB002765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002765/BDB002765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002765/BDB002765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002765/BDB002765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45635 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1