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quinolin-8-yl N-methyl-N-phenylcarbamate

E3L002560
Internal ID: BDB002560
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002560/BDB002560.sdf
Basic Properties
Compound ID
E3L002560
Internal ID
BDB002560
Molecular formula
C17H14N2O2
Molecular weight
278.311000
Exact mass
278.105528
XLogP
3.8700
TPSA
42.4300
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YBBHRQSZPDDWNW-UHFFFAOYSA-N
SMILES
CN(C(=O)Oc1cccc2cccnc12)c1ccccc1
Aliases
BDBM45429 (preferred) quinolin-8-yl N-methyl-N-phenylcarbamate (source_name) BDBM45429 (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:BDBM45429 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45429 Open - 10.7270/Q21G0JQS
PubChem CID701779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)Oc1cccc2cccnc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002560/BDB002560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002560/BDB002560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002560/BDB002560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002560/BDB002560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002560/BDB002560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45429 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1