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BDBM50593627

E3L062042
Internal ID: BDB062042
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062042/BDB062042.sdf
Basic Properties
Compound ID
E3L062042
Internal ID
BDB062042
Molecular formula
C17H18N2O2
Molecular weight
282.343000
Exact mass
282.136828
XLogP
2.8304
TPSA
57.5000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 140.00000000 nM
3 activity record(s) imported
InChIKey
MPXAEYSGFKRDQM-UHFFFAOYSA-N
SMILES
Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
Aliases
BDBM50593627 (preferred) 3-(4-(2-Hydroxypropan-2-yl)phenyl)-6-methylpyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50593627 (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:BDBM50593627 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593627 Open - 10.7270/Q2057M47; 10.7270/Q27H1PK7 PMID: 34255518; 35306814
PubChem CID71765184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062042/BDB062042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062042/BDB062042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062042/BDB062042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062042/BDB062042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062042/BDB062042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50593627 IC50 928 nM Moderate DOI: 10.7270/Q2057M47
PMID: 34255518 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50593627 IC50 928 nM Moderate DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50593627 IC50 140 nM Moderate DOI: 10.7270/Q2057M47
PMID: 34255518 		1