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BDBM50120272 3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide::CHEMBL419020

SMILES: FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)CNC(=O)CCn1c2CCSCc2c(=O)[nH]c1=O

InChI Key: InChIKey=UMMWQFJVYFFLDK-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50120272   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120272
PNG
(3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4...)
Show SMILES FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)CNC(=O)CCn1c2CCSCc2c(=O)[nH]c1=O
Show InChI InChI=1S/C22H25F3N6O4S/c23-22(24,25)15-2-1-5-26-19(15)30-9-7-29(8-10-30)18(33)12-27-17(32)3-6-31-16-4-11-36-13-14(16)20(34)28-21(31)35/h1-2,5H,3-4,6-13H2,(H,27,32)(H,28,34,35)
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Article
PubMed
n/an/an/an/a 100n/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay


Bioorg Med Chem Lett 12: 3187-90 (2002)


Article DOI: 10.1016/s0960-894x(02)00602-9
BindingDB Entry DOI: 10.7270/Q2VX0FTT
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120272
PNG
(3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4...)
Show SMILES FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)CNC(=O)CCn1c2CCSCc2c(=O)[nH]c1=O
Show InChI InChI=1S/C22H25F3N6O4S/c23-22(24,25)15-2-1-5-26-19(15)30-9-7-29(8-10-30)18(33)12-27-17(32)3-6-31-16-4-11-36-13-14(16)20(34)28-21(31)35/h1-2,5H,3-4,6-13H2,(H,27,32)(H,28,34,35)
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant PARP-1


Bioorg Med Chem Lett 12: 3187-90 (2002)


Article DOI: 10.1016/s0960-894x(02)00602-9
BindingDB Entry DOI: 10.7270/Q2VX0FTT
More data for this
Ligand-Target Pair