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Compile Data Set for Download or QSAR

Found 105 hits from China Medical University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50234442
PNG
(CHEMBL4069614)
Show SMILES O=Cc1ccccc1OCc1cn(Cc2ccc3C(=O)c4ccccc4C(=O)c3c2)nn1
Show InChI InChI=1S/C25H17N3O4/c29-14-17-5-1-4-8-23(17)32-15-18-13-28(27-26-18)12-16-9-10-21-22(11-16)25(31)20-7-3-2-6-19(20)24(21)30/h1-11,13-14H,12,15H2
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570n/an/an/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as enzyme-inhibitor complex using xanthine as substrate after 60 secs by Lineweaver-Burk pl...


Bioorg Med Chem Lett 27: 729-732 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.049
BindingDB Entry DOI: 10.7270/Q2GX4DS2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50234442
PNG
(CHEMBL4069614)
Show SMILES O=Cc1ccccc1OCc1cn(Cc2ccc3C(=O)c4ccccc4C(=O)c3c2)nn1
Show InChI InChI=1S/C25H17N3O4/c29-14-17-5-1-4-8-23(17)32-15-18-13-28(27-26-18)12-16-9-10-21-22(11-16)25(31)20-7-3-2-6-19(20)24(21)30/h1-11,13-14H,12,15H2
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940n/an/an/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as enzyme-inhibitor-substrate complex using xanthine as substrate after 60 secs by Lineweav...


Bioorg Med Chem Lett 27: 729-732 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.049
BindingDB Entry DOI: 10.7270/Q2GX4DS2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50267750
PNG
(CHEMBL1078685)
Show SMILES N#Cc1cc(ccn1)-c1n[nH]c(n1)-c1ccncc1
Show InChI InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
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n/an/a 15n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Antagonistic activity against the P2X7 ion channel


Eur J Med Chem 141: 362-372 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098068
PNG
(1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...)
Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
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n/an/a 16n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 3812-3816 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455169
PNG
(CHEMBL4213424)
Show SMILES COc1c(Br)cc(Br)cc1\C=C\c1nnc(o1)-c1cccc2c1[nH]c(=O)c1ccccc1c2=O
Show InChI InChI=1S/C25H15Br2N3O4/c1-33-23-13(11-14(26)12-19(23)27)9-10-20-29-30-25(34-20)18-8-4-7-17-21(18)28-24(32)16-6-3-2-5-15(16)22(17)31/h2-12H,1H3,(H,28,32)/b10-9+
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n/an/a 25n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 26n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 39n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 40n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455184
PNG
(CHEMBL4214945)
Show SMILES COc1ccc(Br)cc1\C=C\c1nnc(o1)-c1cccc2c1[nH]c(=O)c1ccccc1c2=O
Show InChI InChI=1S/C25H16BrN3O4/c1-32-20-11-10-15(26)13-14(20)9-12-21-28-29-25(33-21)19-8-4-7-18-22(19)27-24(31)17-6-3-2-5-16(17)23(18)30/h2-13H,1H3,(H,27,31)/b12-9+
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n/an/a 47n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455170
PNG
(CHEMBL4208996)
Show SMILES Cc1cc(-c2nnc(o2)-c2ccccc2Cl)c2[nH]c(=O)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C23H14ClN3O3/c1-12-10-16-19(25-21(29)14-7-3-2-6-13(14)20(16)28)17(11-12)23-27-26-22(30-23)15-8-4-5-9-18(15)24/h2-11H,1H3,(H,25,29)
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n/an/a 51n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 52n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 h...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 53n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 60n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 63n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 8 uM after 72 hr...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 68n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 73n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 79n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 85n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 96n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM after 72...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455178
PNG
(CHEMBL4214589)
Show SMILES O=c1[nH]c2c(cccc2c(=O)c2ccccc12)-c1nnc(COc2ccccc2)o1
Show InChI InChI=1S/C23H15N3O4/c27-21-15-9-4-5-10-16(15)22(28)24-20-17(21)11-6-12-18(20)23-26-25-19(30-23)13-29-14-7-2-1-3-8-14/h1-12H,13H2,(H,24,28)
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n/an/a 99n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455181
PNG
(CHEMBL4204684)
Show SMILES COc1ccccc1\C=C\c1nnc(o1)-c1cccc2c1[nH]c(=O)c1ccccc1c2=O
Show InChI InChI=1S/C25H17N3O4/c1-31-20-12-5-2-7-15(20)13-14-21-27-28-25(32-21)19-11-6-10-18-22(19)26-24(30)17-9-4-3-8-16(17)23(18)29/h2-14H,1H3,(H,26,30)/b14-13+
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n/an/a 136n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455168
PNG
(CHEMBL4208288)
Show SMILES COc1ccccc1\C=C\c1nnc(o1)-c1cc(C)cc2c1[nH]c(=O)c1ccccc1c2=O
Show InChI InChI=1S/C26H19N3O4/c1-15-13-19-23(27-25(31)18-9-5-4-8-17(18)24(19)30)20(14-15)26-29-28-22(33-26)12-11-16-7-3-6-10-21(16)32-2/h3-14H,1-2H3,(H,27,31)/b12-11+
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n/an/a 147n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 203n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50269307
PNG
(CHEMBL4088219)
Show SMILES COc1cccc(COc2ccc(cc2C#N)-n2cc(nn2)C(O)=O)c1
Show InChI InChI=1S/C18H14N4O4/c1-25-15-4-2-3-12(7-15)11-26-17-6-5-14(8-13(17)9-19)22-10-16(18(23)24)20-21-22/h2-8,10H,11H2,1H3,(H,23,24)
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n/an/a 210n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 3812-3816 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455173
PNG
(CHEMBL4202988)
Show SMILES Cc1cc(-c2nnc(o2)-c2ccccc2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C23H15N3O3/c1-13-11-17-19(24-21(28)16-10-6-5-9-15(16)20(17)27)18(12-13)23-26-25-22(29-23)14-7-3-2-4-8-14/h2-12H,1H3,(H,24,28)
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n/an/a 277n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50279097
PNG
(CHEMBL4160962)
Show SMILES O=C(Nc1ccc(OCc2ccccc2C#N)c(c1)C#N)c1ccncc1
Show InChI InChI=1S/C21H14N4O2/c22-12-16-3-1-2-4-17(16)14-27-20-6-5-19(11-18(20)13-23)25-21(26)15-7-9-24-10-8-15/h1-11H,14H2,(H,25,26)
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n/an/a 300n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Antagonistic activity against the P2X7 ion channel


Eur J Med Chem 141: 362-372 (2017)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 303n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455182
PNG
(CHEMBL4215731)
Show SMILES Cc1cc(-c2nnc(CNC(=O)c3ccccc3)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C25H18N4O4/c1-14-11-18-21(27-24(32)17-10-6-5-9-16(17)22(18)30)19(12-14)25-29-28-20(33-25)13-26-23(31)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,26,31)(H,27,32)
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n/an/a 304n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Protein tyrosine phosphatase type IVA 2


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 314n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A2 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 390n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 8 uM after 72 ...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455180
PNG
(CHEMBL4209548)
Show SMILES O=c1[nH]c2c(cccc2c(=O)c2ccccc12)-c1nnc(\C=C\c2ccccc2)o1
Show InChI InChI=1S/C24H15N3O3/c28-22-16-9-4-5-10-17(16)23(29)25-21-18(22)11-6-12-19(21)24-27-26-20(30-24)14-13-15-7-2-1-3-8-15/h1-14H,(H,25,29)/b14-13+
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n/an/a 400n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455174
PNG
(CHEMBL4215482)
Show SMILES Cc1cc(-c2nnc(\C=C\c3ccccc3)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C25H17N3O3/c1-15-13-19-22(26-24(30)18-10-6-5-9-17(18)23(19)29)20(14-15)25-28-27-21(31-25)12-11-16-7-3-2-4-8-16/h2-14H,1H3,(H,26,30)/b12-11+
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n/an/a 446n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 500n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 544n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 576n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 577n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 586n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 594n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 597n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50279093
PNG
(CHEMBL4171577)
Show SMILES COc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)cc1
Show InChI InChI=1S/C21H17N3O3/c1-26-19-5-2-15(3-6-19)14-27-20-7-4-18(12-17(20)13-22)24-21(25)16-8-10-23-11-9-16/h2-12H,14H2,1H3,(H,24,25)
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n/an/a 600n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Antagonistic activity against the P2X7 ion channel


Eur J Med Chem 141: 362-372 (2017)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50234442
PNG
(CHEMBL4069614)
Show SMILES O=Cc1ccccc1OCc1cn(Cc2ccc3C(=O)c4ccccc4C(=O)c3c2)nn1
Show InChI InChI=1S/C25H17N3O4/c29-14-17-5-1-4-8-23(17)32-15-18-13-28(27-26-18)12-16-9-10-21-22(11-16)25(31)20-7-3-2-6-19(20)24(21)30/h1-11,13-14H,12,15H2
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n/an/a 600n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry


Bioorg Med Chem Lett 27: 729-732 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.049
BindingDB Entry DOI: 10.7270/Q2GX4DS2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50269318
PNG
(CHEMBL4104394)
Show SMILES CCCCCCCCOc1ccc(cc1C#N)-n1cc(nn1)C(O)=O
Show InChI InChI=1S/C18H22N4O3/c1-2-3-4-5-6-7-10-25-17-9-8-15(11-14(17)12-19)22-13-16(18(23)24)20-21-22/h8-9,11,13H,2-7,10H2,1H3,(H,23,24)
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n/an/a 630n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 3812-3816 (2017)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 664n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase type IVA 1


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 676n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A1 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50269317
PNG
(CHEMBL4096868)
Show SMILES COc1ccc(COc2ccc(cc2C#N)-n2cc(nn2)C(O)=O)cc1
Show InChI InChI=1S/C18H14N4O4/c1-25-15-5-2-12(3-6-15)11-26-17-7-4-14(8-13(17)9-19)22-10-16(18(23)24)20-21-22/h2-8,10H,11H2,1H3,(H,23,24)
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n/an/a 720n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 3812-3816 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50455183
PNG
(CHEMBL4211118)
Show SMILES Clc1ccccc1C(=O)NCc1nnc(o1)-c1cccc2c1[nH]c(=O)c1ccccc1c2=O
Show InChI InChI=1S/C24H15ClN4O4/c25-18-11-4-3-8-15(18)22(31)26-12-19-28-29-24(33-19)17-10-5-9-16-20(17)27-23(32)14-7-2-1-6-13(14)21(16)30/h1-11H,12H2,(H,26,31)(H,27,32)
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n/an/a 745n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by re...


Bioorg Med Chem Lett 28: 847-852 (2018)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50269309
PNG
(CHEMBL4080364)
Show SMILES COc1ccccc1COc1ccc(cc1C#N)-n1cc(nn1)C(O)=O
Show InChI InChI=1S/C18H14N4O4/c1-25-16-5-3-2-4-12(16)11-26-17-7-6-14(8-13(17)9-19)22-10-15(18(23)24)20-21-22/h2-8,10H,11H2,1H3,(H,23,24)
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n/an/a 760n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 3812-3816 (2017)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50234443
PNG
(CHEMBL4096778)
Show SMILES Fc1ccc(OCc2cn(Cc3ccc4C(=O)c5ccccc5C(=O)c4c3)nn2)c(C=O)c1
Show InChI InChI=1S/C25H16FN3O4/c26-17-6-8-23(16(10-17)13-30)33-14-18-12-29(28-27-18)11-15-5-7-21-22(9-15)25(32)20-4-2-1-3-19(20)24(21)31/h1-10,12-13H,11,14H2
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n/an/a 800n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry


Bioorg Med Chem Lett 27: 729-732 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.049
BindingDB Entry DOI: 10.7270/Q2GX4DS2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50279092
PNG
(CHEMBL4172836)
Show SMILES Clc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)cc1
Show InChI InChI=1S/C20H14ClN3O2/c21-17-3-1-14(2-4-17)13-26-19-6-5-18(11-16(19)12-22)24-20(25)15-7-9-23-10-8-15/h1-11H,13H2,(H,24,25)
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n/an/a 800n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Antagonistic activity against the P2X7 ion channel


Eur J Med Chem 141: 362-372 (2017)

More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50269319
PNG
(CHEMBL4069651)
Show SMILES OC(=O)c1cn(nn1)-c1ccc(OCc2ccc(cc2)C#N)c(c1)C#N
Show InChI InChI=1S/C18H11N5O3/c19-8-12-1-3-13(4-2-12)11-26-17-6-5-15(7-14(17)9-20)23-10-16(18(24)25)21-22-23/h1-7,10H,11H2,(H,24,25)
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n/an/a 850n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by ...


Bioorg Med Chem Lett 27: 3812-3816 (2017)

More data for this
Ligand-Target Pair
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