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1-{[4-(1H-pyrrol-1-yl)phenyl]acetyl}indoline

E3L002036
Internal ID: BDB002036
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002036/BDB002036.sdf
Basic Properties
Compound ID
E3L002036
Internal ID
BDB002036
Molecular formula
C20H18N2O
Molecular weight
302.377000
Exact mass
302.141913
XLogP
3.6091
TPSA
25.2400
HBA / HBD
1 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RWAMCYOMQJYQTP-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21
Aliases
BDBM40369 (preferred) 1-{[4-(1H-pyrrol-1-yl)phenyl]acetyl}indoline (source_name) BDBM40369 (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:BDBM40369 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40369 Open - 10.7270/Q2BC3WZZ
PubChem CID3243138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002036/BDB002036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002036/BDB002036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002036/BDB002036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002036/BDB002036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002036/BDB002036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40369 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1