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BDBM33000

E3L001696
Internal ID: BDB001696
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001696/BDB001696.sdf
Basic Properties
Compound ID
E3L001696
Internal ID
BDB001696
Molecular formula
C15H11N5O3
Molecular weight
309.285000
Exact mass
309.086189
XLogP
2.2350
TPSA
113.2800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 3296.00000000 nM
1 activity record(s) imported
InChIKey
FNCMTJQTPCSTJV-UHFFFAOYSA-N
SMILES
O=C(NN=Cc1ccccc1[N+](=O)[O-])c1ccc2nc[nH]c2c1
Aliases
BDBM33000 (preferred) BDBM33000 (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:BDBM33000 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33000 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=Cc1ccccc1[N+](=O)[O-])c1ccc2nc[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001696/BDB001696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001696/BDB001696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001696/BDB001696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001696/BDB001696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001696/BDB001696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33000 IC50 3296 nM Low DOI: 10.7270/Q21G0JQS 1