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BDBM32766

E3L001633
Internal ID: BDB001633
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001633/BDB001633.sdf
Basic Properties
Compound ID
E3L001633
Internal ID
BDB001633
Molecular formula
C19H16N2O4
Molecular weight
336.347000
Exact mass
336.111007
XLogP
4.0261
TPSA
73.9200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 48760.00000000 nM
1 activity record(s) imported
InChIKey
BYASTERBUAMEAY-UDWIEESQSA-N
SMILES
COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O
Aliases
BDBM32766 (preferred) BDBM32766 (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:BDBM32766 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32766 Open - 10.7270/Q2BC3WZZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001633/BDB001633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001633/BDB001633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001633/BDB001633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001633/BDB001633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001633/BDB001633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32766 IC50 48760 nM Low DOI: 10.7270/Q2BC3WZZ 1