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3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1H-indole

E3L002631
Internal ID: BDB002631
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002631/BDB002631.sdf
Basic Properties
Compound ID
E3L002631
Internal ID
BDB002631
Molecular formula
C20H23N3
Molecular weight
305.425000
Exact mass
305.189198
XLogP
3.7985
TPSA
22.2700
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YQZHTUZDSCIWGT-UHFFFAOYSA-N
SMILES
Cc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
Aliases
BDBM45500 (preferred) 3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-1H-indole (source_name) BDBM45500 (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:BDBM45500 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45500 Open - 10.7270/Q21G0JQS
PubChem CID792487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002631/BDB002631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002631/BDB002631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002631/BDB002631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002631/BDB002631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002631/BDB002631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45500 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1