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BDBM34732

E3L001873
Internal ID: BDB001873
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001873/BDB001873.sdf
Basic Properties
Compound ID
E3L001873
Internal ID
BDB001873
Molecular formula
C17H17NO6
Molecular weight
331.324000
Exact mass
331.105587
XLogP
2.3104
TPSA
83.4200
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 623.00000000 nM
1 activity record(s) imported
InChIKey
ZXKWLZOEJKQYPH-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)ON=C2C=CC(=O)C(C)=C2)cc(OC)c1OC
Aliases
BDBM34732 (preferred) BDBM34732 (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:BDBM34732 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34732 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)ON=C2C=CC(=O)C(C)=C2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001873/BDB001873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001873/BDB001873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001873/BDB001873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001873/BDB001873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001873/BDB001873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM34732 IC50 623 nM Moderate DOI: 10.7270/Q21G0JQS 1