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BDBM50120261

E3L046046
Internal ID: BDB046046
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046046/BDB046046.sdf
Basic Properties
Compound ID
E3L046046
Internal ID
BDB046046
Molecular formula
C20H25N7O4S
Molecular weight
459.532000
Exact mass
459.168873
XLogP
-1.0290
TPSA
133.2900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
YKFJMGBQYHHFHW-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cccnn2)CC1
Aliases
BDBM50120261 (preferred) 3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridazin-3-yl-piperazin-1-yl)-ethyl]-propionamide (source_name) BDBM50120261 (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:BDBM50120261 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120261 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44337988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cccnn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046046/BDB046046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046046/BDB046046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046046/BDB046046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046046/BDB046046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046046/BDB046046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120261 IC50 20 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120261 EC50 400 nM Moderate DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1