< Back to small molecule database

BDBM185820

E3L007878
Internal ID: BDB007878
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007878/BDB007878.sdf
Basic Properties
Compound ID
E3L007878
Internal ID
BDB007878
Molecular formula
C23H28N6O4S
Molecular weight
484.582000
Exact mass
484.189274
XLogP
1.5267
TPSA
109.6600
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
PADREXIRIZBNMQ-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C3CCN(CC(=O)Nc4nnc5n4CCS5)C3=O)CC2)cc1
Aliases
BDBM185820 (preferred) N-(5,6-dihydrothiazolo[2,3-c][1,2,4]triazol-3-yl)-2-(3-(4-(4-methoxybenzoyl)piperidin-1-yl)-2-oxopyrrolidin-1-yl)acetamide (source_name) BDBM185820 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM185820 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185820 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID71212159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C3CCN(CC(=O)Nc4nnc5n4CCS5)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007878/BDB007878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007878/BDB007878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007878/BDB007878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007878/BDB007878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007878/BDB007878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185820 IC50 >19000 nM Low DOI: 10.7270/Q2VX0JVH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185820 IC50 >19000 nM Low DOI: 10.7270/Q2QN65J6 1