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BDBM40622

E3L002070
Internal ID: BDB002070
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002070/BDB002070.sdf
Basic Properties
Compound ID
E3L002070
Internal ID
BDB002070
Molecular formula
C18H16N2O2
Molecular weight
292.338000
Exact mass
292.121178
XLogP
3.2465
TPSA
55.1300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MWKFPUUBWYOUJG-UHFFFAOYSA-N
SMILES
O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2
Aliases
BDBM40622 (preferred) N-(furan-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (source_name) BDBM40622 (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:BDBM40622 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40622 Open - 10.7270/Q21G0JQS
PubChem CID862194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002070/BDB002070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002070/BDB002070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002070/BDB002070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002070/BDB002070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002070/BDB002070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40622 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1