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Phenyl(1H-pyrrol-2-YL)methanone

E3L064764
Internal ID: BDB064764
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064764/BDB064764.sdf
Basic Properties
Compound ID
E3L064764
Internal ID
BDB064764
Molecular formula
C11H9NO
Molecular weight
171.199000
Exact mass
171.068414
XLogP
2.2457
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
2
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 297900.00000000 nM
1 activity record(s) imported
InChIKey
NFGGQMYSOLVBLF-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)c1ccc[nH]1
Aliases
BDBM50638711 (preferred) Phenyl(1H-pyrrol-2-YL)methanone (source_name) BDBM50638711 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96FA3 PELI1;PRISM
E3 ubiquitin-protein ligase pellino homolog 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50638711 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638711 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID24370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)c1ccc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064764/BDB064764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064764/BDB064764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064764/BDB064764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064764/BDB064764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064764/BDB064764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase pellino homolog 1
Q96FA3
E3 ligase component 		BindingDB:BDBM50638711 Kd 297900 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1