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1-[2-(1H-pyrrol-1-yl)phenyl]piperidine

E3L002869
Internal ID: BDB002869
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002869/BDB002869.sdf
Basic Properties
Compound ID
E3L002869
Internal ID
BDB002869
Molecular formula
C15H18N2
Molecular weight
226.323000
Exact mass
226.146999
XLogP
3.4676
TPSA
8.1700
HBA / HBD
1 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CHQZRMQJHWTVIQ-UHFFFAOYSA-N
SMILES
c1ccc(-n2cccc2)c(N2CCCCC2)c1
Aliases
BDBM45739 (preferred) 1-[2-(1H-pyrrol-1-yl)phenyl]piperidine (source_name) BDBM45739 (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:BDBM45739 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45739 Open - 10.7270/Q21G0JQS
PubChem CID2814657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-n2cccc2)c(N2CCCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002869/BDB002869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002869/BDB002869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002869/BDB002869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002869/BDB002869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002869/BDB002869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45739 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1