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BDBM50255501

E3L050027
Internal ID: BDB050027
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050027/BDB050027.sdf
Basic Properties
Compound ID
E3L050027
Internal ID
BDB050027
Molecular formula
C22H21N5O4S
Molecular weight
451.508000
Exact mass
451.131425
XLogP
1.1721
TPSA
126.8100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
RCKDOULNEPKJHM-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccnnc2)cc1
Aliases
BDBM50255501 (preferred) 3-(2,4-dioxo-2,3,4,5,7,8-hexahydro-1H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-(2-oxo-2-(4-(pyridazin-4-yl)phenyl)ethyl)propanamide (source_name) BDBM50255501 (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:BDBM50255501 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255501 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID44571000 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)c1ccc(-c2ccnnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050027/BDB050027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050027/BDB050027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050027/BDB050027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050027/BDB050027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050027/BDB050027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255501 IC50 25 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1