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BDBM50120239

E3L046024
Internal ID: BDB046024
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046024/BDB046024.sdf
Basic Properties
Compound ID
E3L046024
Internal ID
BDB046024
Molecular formula
C22H25F3N6O4S
Molecular weight
526.541000
Exact mass
526.161009
XLogP
0.5948
TPSA
120.4000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
CALSGYWWVDVJQK-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
Aliases
BDBM50120239 (preferred) 3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(4-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide (source_name) BDBM50120239 (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:BDBM50120239 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120239 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID10230030 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(c2cc(C(F)(F)F)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046024/BDB046024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046024/BDB046024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046024/BDB046024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046024/BDB046024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046024/BDB046024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120239 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:BDBM50120239 EC50 100 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1