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BDBM50120257

E3L046042
Internal ID: BDB046042
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046042/BDB046042.sdf
Basic Properties
Compound ID
E3L046042
Internal ID
BDB046042
Molecular formula
C25H25N3O5S
Molecular weight
479.558000
Exact mass
479.151492
XLogP
2.3907
TPSA
110.2600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
POUWRMSSRZFVOC-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)cc1
Aliases
BDBM50120257 (preferred) 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]propanamide (source_name) BDBM50120257 (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:BDBM50120257 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120257 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44338228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046042/BDB046042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046042/BDB046042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046042/BDB046042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046042/BDB046042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046042/BDB046042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120257 IC50 15 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120257 EC50 200 nM Moderate DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1