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BDBM32839

E3L001663
Internal ID: BDB001663
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001663/BDB001663.sdf
Basic Properties
Compound ID
E3L001663
Internal ID
BDB001663
Molecular formula
C16H12N2O3
Molecular weight
280.283000
Exact mass
280.084792
XLogP
2.2241
TPSA
58.9700
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 4926.00000000 nM
1 activity record(s) imported
InChIKey
GBWUJDAJZFVEBT-UHFFFAOYSA-N
SMILES
CN1C(=O)C(=NOC(=O)c2ccccc2)c2ccccc21
Aliases
BDBM32839 (preferred) BDBM32839 (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:BDBM32839 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32839 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(=NOC(=O)c2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001663/BDB001663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001663/BDB001663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001663/BDB001663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001663/BDB001663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001663/BDB001663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32839 IC50 4926 nM Low DOI: 10.7270/Q21G0JQS 1