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BDBM50120269

E3L046054
Internal ID: BDB046054
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046054/BDB046054.sdf
Basic Properties
Compound ID
E3L046054
Internal ID
BDB046054
Molecular formula
C18H18BrN3O4S
Molecular weight
452.330000
Exact mass
451.020139
XLogP
1.4776
TPSA
101.0300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
BFAMJUVEWRCDMW-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Br)cc1
Aliases
BDBM50120269 (preferred) N-[2-(4-Bromo-phenyl)-2-oxo-ethyl]-3-(2,4-dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-propionamide (source_name) BDBM50120269 (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:BDBM50120269 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120269 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44337902 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(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046054/BDB046054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046054/BDB046054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046054/BDB046054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046054/BDB046054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046054/BDB046054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120269 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:BDBM50120269 EC50 70 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1