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BDBM50120265

E3L046050
Internal ID: BDB046050
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046050/BDB046050.sdf
Basic Properties
Compound ID
E3L046050
Internal ID
BDB046050
Molecular formula
C19H21N3O5S
Molecular weight
403.460000
Exact mass
403.120192
XLogP
0.7237
TPSA
110.2600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 25.00000000 nM
3 activity record(s) imported
InChIKey
COPXGNRETUELEB-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)cc1
Aliases
BDBM50120265 (preferred) 3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-propionamide (source_name) BDBM50120265 (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:BDBM50120265 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120265 Open - 10.1016/s0960-894x(02)00602-9; 10.1021/jm800902t PMID: 12372530; 19125579
PubChem CID44338295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046050/BDB046050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046050/BDB046050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046050/BDB046050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046050/BDB046050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046050/BDB046050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120265 IC50 25 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120265 IC50 25 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120265 EC50 80 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1