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(2-Acetyl-1-methylindol-3-yl) furan-2-carboxylate

E3L001646
Internal ID: BDB001646
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001646/BDB001646.sdf
Basic Properties
Compound ID
E3L001646
Internal ID
BDB001646
Molecular formula
C16H13NO4
Molecular weight
283.283000
Exact mass
283.084458
XLogP
3.1931
TPSA
61.4400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 11172.00000000 nM
1 activity record(s) imported
InChIKey
AIPGCMWCXBZZQF-UHFFFAOYSA-N
SMILES
CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C
Aliases
BDBM32798 (preferred) (2-Acetyl-1-methylindol-3-yl) furan-2-carboxylate (source_name) BDBM32798 (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:BDBM32798 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32798 Open - 10.7270/Q21G0JQS
PubChem CID805223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001646/BDB001646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001646/BDB001646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001646/BDB001646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001646/BDB001646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001646/BDB001646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32798 IC50 11172 nM Low DOI: 10.7270/Q21G0JQS 1