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BDBM33464

E3L001774
Internal ID: BDB001774
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001774/BDB001774.sdf
Basic Properties
Compound ID
E3L001774
Internal ID
BDB001774
Molecular formula
C15H4N2O5
Molecular weight
292.206000
Exact mass
292.012021
XLogP
1.3257
TPSA
98.8700
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 1943.00000000 nM
1 activity record(s) imported
InChIKey
PGQCNUCKDKQXHK-UHFFFAOYSA-N
SMILES
[C]C1=[C]C(=NOC(=O)c2cccc([N+](=O)[O-])c2)[C]=C([C])C1=O
Aliases
BDBM33464 (preferred) BDBM33464 (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:BDBM33464 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33464 Open - 10.7270/Q2PV6HQB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C1=[C]C(=NOC(=O)c2cccc([N+](=O)[O-])c2)[C]=C([C])C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001774/BDB001774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001774/BDB001774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001774/BDB001774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001774/BDB001774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001774/BDB001774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33464 IC50 1943 nM Low DOI: 10.7270/Q2PV6HQB 1