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BDBM45351

E3L002482
Internal ID: BDB002482
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002482/BDB002482.sdf
Basic Properties
Compound ID
E3L002482
Internal ID
BDB002482
Molecular formula
C21H21N3O2
Molecular weight
347.418000
Exact mass
347.163377
XLogP
3.6321
TPSA
54.4600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VHRCVIXDXQGTSE-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
Aliases
BDBM45351 (preferred) 2-methyl-N-(4-morpholin-4-ylphenyl)quinoline-4-carboxamide (source_name) BDBM45351 (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:BDBM45351 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45351 Open - 10.7270/Q21G0JQS
PubChem CID2083491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002482/BDB002482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002482/BDB002482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002482/BDB002482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002482/BDB002482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002482/BDB002482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45351 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1