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Compile Data Set for Download or QSAR

Found 451 hits with Last Name = 'wang' and Initial = 'zc'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 52n/an/an/an/an/an/a



The First Affiliated Hospital of Nanjing Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by ELISA


Bioorg Med Chem Lett 25: 1947-51 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.022
BindingDB Entry DOI: 10.7270/Q2NS0WM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185955
PNG
(CHEMBL3823115)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)C(F)(F)F)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C27H17ClF3N5O5S/c28-24-19-3-1-2-4-23(19)41-26(38)20(24)14-33-34-25(37)21-13-22(15-5-7-16(8-6-15)27(29,30)31)36(35-21)17-9-11-18(12-10-17)42(32,39)40/h1-14H,(H,34,37)(H2,32,39,40)/b33-14+
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n/an/a 90n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185954
PNG
(CHEMBL3823735)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)[N+]([O-])=O)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H17ClN6O7S/c27-24-19-3-1-2-4-23(19)40-26(35)20(24)14-29-30-25(34)21-13-22(15-5-7-17(8-6-15)33(36)37)32(31-21)16-9-11-18(12-10-16)41(28,38)39/h1-14H,(H,30,34)(H2,28,38,39)/b29-14+
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n/an/a 130n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185953
PNG
(CHEMBL3823440)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H17ClFN5O5S/c27-24-19-3-1-2-4-23(19)38-26(35)20(24)14-30-31-25(34)21-13-22(15-5-7-16(28)8-6-15)33(32-21)17-9-11-18(12-10-17)39(29,36)37/h1-14H,(H,31,34)(H2,29,36,37)/b30-14+
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n/an/a 170n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50123932
PNG
(CHEMBL3622226)
Show SMILES Cc1ccc(C2=NN(C(C2)c2cccc3ccccc23)c2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1/C27H25N3O2S/c1-18-10-15-23(19(2)16-18)26-17-27(25-9-5-7-20-6-3-4-8-24(20)25)30(29-26)21-11-13-22(14-12-21)33(28,31)32/h3-16,27H,17H2,1-2H3,(H2,28,31,32)
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n/an/a 209n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 25: 4664-71 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.026
BindingDB Entry DOI: 10.7270/Q2RN39NC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50123932
PNG
(CHEMBL3622226)
Show SMILES Cc1ccc(C2=NN(C(C2)c2cccc3ccccc23)c2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1/C27H25N3O2S/c1-18-10-15-23(19(2)16-18)26-17-27(25-9-5-7-20-6-3-4-8-24(20)25)30(29-26)21-11-13-22(14-12-21)33(28,31)32/h3-16,27H,17H2,1-2H3,(H2,28,31,32)
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n/an/a 210n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 25: 4664-71 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.026
BindingDB Entry DOI: 10.7270/Q2RN39NC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269580
PNG
(CHEMBL4082622)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C30H27N3O10S/c1-38-26-14-19(15-27(39-2)29(26)40-3)24-17-23(32-33(24)20-6-9-22(10-7-20)44(31,36)37)30(35)42-13-12-41-21-8-4-18-5-11-28(34)43-25(18)16-21/h4-11,14-17H,12-13H2,1-3H3,(H2,31,36,37)
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n/an/a 230n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185952
PNG
(CHEMBL3822695)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(F)c1)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H17ClFN5O5S/c27-24-19-6-1-2-7-23(19)38-26(35)20(24)14-30-31-25(34)21-13-22(15-4-3-5-16(28)12-15)33(32-21)17-8-10-18(11-9-17)39(29,36)37/h1-14H,(H,31,34)(H2,29,36,37)/b30-14+
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n/an/a 260n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269585
PNG
(CHEMBL4062197)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C30H27N3O10S/c1-38-26-14-18(15-27(39-2)29(26)40-3)23-16-22(32-33(23)19-8-10-20(11-9-19)44(31,36)37)30(35)42-13-12-41-25-17-28(34)43-24-7-5-4-6-21(24)25/h4-11,14-17H,12-13H2,1-3H3,(H2,31,36,37)
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n/an/a 290n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185940
PNG
(CHEMBL3824049)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)c(Cl)c1)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H16Cl3N5O5S/c27-19-10-5-14(11-20(19)28)22-12-21(33-34(22)15-6-8-16(9-7-15)40(30,37)38)25(35)32-31-13-18-24(29)17-3-1-2-4-23(17)39-26(18)36/h1-13H,(H,32,35)(H2,30,37,38)/b31-13+
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n/an/a 300n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269587
PNG
(CHEMBL4070807)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(F)c1)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C27H20FN3O7S/c28-18-5-3-4-17(14-18)23-15-22(30-31(23)19-8-10-20(11-9-19)39(29,34)35)27(33)37-13-12-36-25-16-26(32)38-24-7-2-1-6-21(24)25/h1-11,14-16H,12-13H2,(H2,29,34,35)
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n/an/a 300n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 310n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50075033
PNG
(CHEMBL3410356)
Show SMILES COc1ccccc1C1C2COc3ccccc3C2=NN1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C23H21N3O4S/c1-29-20-8-4-3-7-18(20)23-19-14-30-21-9-5-2-6-17(21)22(19)25-26(23)15-10-12-16(13-11-15)31(24,27)28/h2-13,19,23H,14H2,1H3,(H2,24,27,28)
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n/an/a 330n/an/an/an/an/an/a



The First Affiliated Hospital of Nanjing Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by ELISA


Bioorg Med Chem Lett 25: 1947-51 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.022
BindingDB Entry DOI: 10.7270/Q2NS0WM8
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269588
PNG
(CHEMBL4092434)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)[N+]([O-])=O)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C27H20N4O9S/c28-41(36,37)20-11-9-18(10-12-20)30-23(17-5-7-19(8-6-17)31(34)35)15-22(29-30)27(33)39-14-13-38-25-16-26(32)40-24-4-2-1-3-21(24)25/h1-12,15-16H,13-14H2,(H2,28,36,37)
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n/an/a 330n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM170126
PNG
(4-(3-(4-Phenyl ethyl oxygen)-5-(2-hydroxyphenyl)-4...)
Show SMILES CCOc1ccc(cc1)C1=NN(C(C1)c1ccccc1O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C23H23N3O4S/c1-2-30-18-11-7-16(8-12-18)21-15-22(20-5-3-4-6-23(20)27)26(25-21)17-9-13-19(14-10-17)31(24,28)29/h3-14,22,27H,2,15H2,1H3,(H2,24,28,29)
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n/an/a 330n/an/an/an/an/an/a



Nanjing University



Assay Description
This esterase assay used 4-nitrophenylacetate as a substrate. Initially, the rhMMP-2 was diluted to 100 g/mL with 1 mM APMA in assay buffer. Later, ...


Chem Biol Drug Des 86: 1405-10 (2015)


Article DOI: 10.1111/cbdd.12604
BindingDB Entry DOI: 10.7270/Q2XD10FB
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269591
PNG
(CHEMBL4075969)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C28H23N3O7S/c1-18-2-4-19(5-3-18)25-17-24(30-31(25)21-8-11-23(12-9-21)39(29,34)35)28(33)37-15-14-36-22-10-6-20-7-13-27(32)38-26(20)16-22/h2-13,16-17H,14-15H2,1H3,(H2,29,34,35)
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n/an/a 400n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 410n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269586
PNG
(CHEMBL4077653)
Show SMILES COc1cccc(c1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C28H23N3O8S/c1-36-20-6-4-5-18(15-20)24-16-23(30-31(24)19-9-11-21(12-10-19)40(29,34)35)28(33)38-14-13-37-26-17-27(32)39-25-8-3-2-7-22(25)26/h2-12,15-17H,13-14H2,1H3,(H2,29,34,35)
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n/an/a 430n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269574
PNG
(CHEMBL4077052)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C27H20FN3O7S/c28-18-7-5-17(6-8-18)23-15-22(30-31(23)19-9-11-20(12-10-19)39(29,34)35)27(33)37-14-13-36-25-16-26(32)38-24-4-2-1-3-21(24)25/h1-12,15-16H,13-14H2,(H2,29,34,35)
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n/an/a 440n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50016095
PNG
(CHEMBL3261192)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2c(F)cccc2Cl)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H17ClFN3O6/c23-16-4-2-5-17(24)14(16)7-8-19-25-13-20(27(29)30)26(19)9-10-33-22(28)15-3-1-6-18-21(15)32-12-11-31-18/h1-8,13H,9-12H2/b8-7-
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n/an/a 450n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method


Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50075032
PNG
(CHEMBL3410355)
Show SMILES Cc1ccccc1C1C2COc3ccccc3C2=NN1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C23H21N3O3S/c1-15-6-2-3-7-18(15)23-20-14-29-21-9-5-4-8-19(21)22(20)25-26(23)16-10-12-17(13-11-16)30(24,27)28/h2-13,20,23H,14H2,1H3,(H2,24,27,28)
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n/an/a 460n/an/an/an/an/an/a



The First Affiliated Hospital of Nanjing Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by ELISA


Bioorg Med Chem Lett 25: 1947-51 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.022
BindingDB Entry DOI: 10.7270/Q2NS0WM8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185951
PNG
(CHEMBL3823187)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1F)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H17ClFN5O5S/c27-24-18-6-2-4-8-23(18)38-26(35)19(24)14-30-31-25(34)21-13-22(17-5-1-3-7-20(17)28)33(32-21)15-9-11-16(12-10-15)39(29,36)37/h1-14H,(H,31,34)(H2,29,36,37)/b30-14+
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n/an/a 470n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269583
PNG
(CHEMBL4101763)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H22N4O6S/c28-38(34,35)22-11-8-20(9-12-22)31-24(18-4-2-1-3-5-18)17-23(30-31)27(33)29-14-15-36-21-10-6-19-7-13-26(32)37-25(19)16-21/h1-13,16-17H,14-15H2,(H,29,33)(H2,28,34,35)
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n/an/a 490n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269575
PNG
(CHEMBL4084887)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C28H23N3O7S/c1-18-6-8-19(9-7-18)24-16-23(30-31(24)20-10-12-21(13-11-20)39(29,34)35)28(33)37-15-14-36-26-17-27(32)38-25-5-3-2-4-22(25)26/h2-13,16-17H,14-15H2,1H3,(H2,29,34,35)
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n/an/a 490n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269577
PNG
(CHEMBL4069891)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(Cl)c1)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20ClN3O7S/c28-19-3-1-2-18(14-19)24-16-23(30-31(24)20-6-9-22(10-7-20)39(29,34)35)27(33)37-13-12-36-21-8-4-17-5-11-26(32)38-25(17)15-21/h1-11,14-16H,12-13H2,(H2,29,34,35)
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n/an/a 490n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/s2
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n/an/a 500n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method


Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269590
PNG
(CHEMBL4102241)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20FN3O7S/c28-19-5-1-17(2-6-19)24-16-23(30-31(24)20-7-10-22(11-8-20)39(29,34)35)27(33)37-14-13-36-21-9-3-18-4-12-26(32)38-25(18)15-21/h1-12,15-16H,13-14H2,(H2,29,34,35)
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n/an/a 530n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269573
PNG
(CHEMBL4065986)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C27H21N3O7S/c28-38(33,34)20-12-10-19(11-13-20)30-23(18-6-2-1-3-7-18)16-22(29-30)27(32)36-15-14-35-25-17-26(31)37-24-9-5-4-8-21(24)25/h1-13,16-17H,14-15H2,(H2,28,33,34)
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n/an/a 540n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185930
PNG
(CHEMBL3823208)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(Cl)c1)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H17Cl2N5O5S/c27-16-5-3-4-15(12-16)22-13-21(32-33(22)17-8-10-18(11-9-17)39(29,36)37)25(34)31-30-14-20-24(28)19-6-1-2-7-23(19)38-26(20)35/h1-14H,(H,31,34)(H2,29,36,37)/b30-14+
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n/an/a 540n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269578
PNG
(CHEMBL4076002)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1Cl)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20ClN3O7S/c28-22-4-2-1-3-21(22)24-16-23(30-31(24)18-7-10-20(11-8-18)39(29,34)35)27(33)37-14-13-36-19-9-5-17-6-12-26(32)38-25(17)15-19/h1-12,15-16H,13-14H2,(H2,29,34,35)
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n/an/a 770n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269589
PNG
(CHEMBL4079043)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H21N3O7S/c28-38(33,34)22-11-8-20(9-12-22)30-24(18-4-2-1-3-5-18)17-23(29-30)27(32)36-15-14-35-21-10-6-19-7-13-26(31)37-25(19)16-21/h1-13,16-17H,14-15H2,(H2,28,33,34)
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n/an/a 780n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50123934
PNG
(CHEMBL3622785)
Show SMILES CCOc1ccc(cc1)C1=NN(C(C1)c1cccc2ccccc12)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C27H25N3O3S/c1-2-33-22-14-10-20(11-15-22)26-18-27(25-9-5-7-19-6-3-4-8-24(19)25)30(29-26)21-12-16-23(17-13-21)34(28,31)32/h3-17,27H,2,18H2,1H3,(H2,28,31,32)
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n/an/a 794n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 25: 4664-71 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.026
BindingDB Entry DOI: 10.7270/Q2RN39NC
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50123934
PNG
(CHEMBL3622785)
Show SMILES CCOc1ccc(cc1)C1=NN(C(C1)c1cccc2ccccc12)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C27H25N3O3S/c1-2-33-22-14-10-20(11-15-22)26-18-27(25-9-5-7-19-6-3-4-8-24(19)25)30(29-26)21-12-16-23(17-13-21)34(28,31)32/h3-17,27H,2,18H2,1H3,(H2,28,31,32)
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n/an/a 810n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 25: 4664-71 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.026
BindingDB Entry DOI: 10.7270/Q2RN39NC
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269581
PNG
(CHEMBL4076451)
Show SMILES COc1cccc(c1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C28H23N3O8S/c1-36-21-4-2-3-19(15-21)25-17-24(30-31(25)20-7-10-23(11-8-20)40(29,34)35)28(33)38-14-13-37-22-9-5-18-6-12-27(32)39-26(18)16-22/h2-12,15-17H,13-14H2,1H3,(H2,29,34,35)
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n/an/a 820n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269582
PNG
(CHEMBL4097207)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(F)c1)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20FN3O7S/c28-19-3-1-2-18(14-19)24-16-23(30-31(24)20-6-9-22(10-7-20)39(29,34)35)27(33)37-13-12-36-21-8-4-17-5-11-26(32)38-25(17)15-21/h1-11,14-16H,12-13H2,(H2,29,34,35)
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n/an/a 860n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50269580
PNG
(CHEMBL4082622)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C30H27N3O10S/c1-38-26-14-19(15-27(39-2)29(26)40-3)24-17-23(32-33(24)20-6-9-22(10-7-20)44(31,36)37)30(35)42-13-12-41-21-8-4-18-5-11-28(34)43-25(18)16-21/h4-11,14-17H,12-13H2,1-3H3,(H2,31,36,37)
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n/an/a 870n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mi...


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50269592
PNG
(CHEMBL4069692)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20ClN3O7S/c28-19-5-1-17(2-6-19)24-16-23(30-31(24)20-7-10-22(11-8-20)39(29,34)35)27(33)37-14-13-36-21-9-3-18-4-12-26(32)38-25(18)15-21/h1-12,15-16H,13-14H2,(H2,29,34,35)
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n/an/a 910n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Tyrosyl-tRNA synthetase (TryRS)


(Staphylococcus aureus (Firmicutes))
BDBM199134
PNG
(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(4-m...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccccc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C23H21N5O5/c1-16-24-15-22(28(30)31)26(16)12-13-33-23(29)20-14-21(17-8-10-19(32-2)11-9-17)27(25-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3
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n/an/a 920n/an/an/an/a7.9n/a



Nanjing University



Assay Description
The assays were conducted at 37 C in a mixture containing 100 mM Tris/Cl pH 7.9, 50 mM KCl, 16 mM MgCl2, 5 mM ATP, 3 mM DTT, 4 mg/ml E. coli MRE600 ...


Chem Biol Drug Des 88: 592-8 (2016)


Article DOI: 10.1111/cbdd.12793
BindingDB Entry DOI: 10.7270/Q2V69HDF
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50016096
PNG
(CHEMBL3261193)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2cccc3ccccc23)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C26H21N3O6/c30-26(21-9-4-10-22-25(21)34-16-15-33-22)35-14-13-28-23(27-17-24(28)29(31)32)12-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-12,17H,13-16H2/b12-11-
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n/an/a 1.01E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method


Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50075035
PNG
(CHEMBL3410357)
Show SMILES COc1ccc(cc1)C1C2COc3ccccc3C2=NN1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C23H21N3O4S/c1-29-17-10-6-15(7-11-17)23-20-14-30-21-5-3-2-4-19(21)22(20)25-26(23)16-8-12-18(13-9-16)31(24,27)28/h2-13,20,23H,14H2,1H3,(H2,24,27,28)
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n/an/a 1.02E+3n/an/an/an/an/an/a



The First Affiliated Hospital of Nanjing Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by ELISA


Bioorg Med Chem Lett 25: 1947-51 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.022
BindingDB Entry DOI: 10.7270/Q2NS0WM8
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50269585
PNG
(CHEMBL4062197)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C30H27N3O10S/c1-38-26-14-18(15-27(39-2)29(26)40-3)23-16-22(32-33(23)19-8-10-20(11-9-19)44(31,36)37)30(35)42-13-12-41-25-17-28(34)43-24-7-5-4-6-21(24)25/h4-11,14-17H,12-13H2,1-3H3,(H2,31,36,37)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mi...


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50185929
PNG
(CHEMBL3822899)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1Cl)C(=O)N\N=C\c1c(Cl)c2ccccc2oc1=O
Show InChI InChI=1S/C26H17Cl2N5O5S/c27-20-7-3-1-5-17(20)22-13-21(32-33(22)15-9-11-16(12-10-15)39(29,36)37)25(34)31-30-14-19-24(28)18-6-2-4-8-23(18)38-26(19)35/h1-14H,(H,31,34)(H2,29,36,37)/b30-14+
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n/an/a 1.06E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA


Bioorg Med Chem Lett 26: 3491-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.037
BindingDB Entry DOI: 10.7270/Q2FT8NZC
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50269588
PNG
(CHEMBL4092434)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(cc1)[N+]([O-])=O)C(=O)OCCOc1cc(=O)oc2ccccc12
Show InChI InChI=1S/C27H20N4O9S/c28-41(36,37)20-11-9-18(10-12-20)30-23(17-5-7-19(8-6-17)31(34)35)15-22(29-30)27(33)39-14-13-38-25-16-26(32)40-24-4-2-1-3-21(24)25/h1-12,15-16H,13-14H2,(H2,28,36,37)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mi...


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50269583
PNG
(CHEMBL4101763)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H22N4O6S/c28-38(34,35)22-11-8-20(9-12-22)31-24(18-4-2-1-3-5-18)17-23(30-31)27(33)29-14-15-36-21-10-6-19-7-13-26(32)37-25(19)16-21/h1-13,16-17H,14-15H2,(H,29,33)(H2,28,34,35)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mi...


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50074899
PNG
(CHEMBL3410343)
Show SMILES COc1cccc(c1)C1C2CCc3ccccc3C2=NN1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C24H23N3O3S/c1-30-19-7-4-6-17(15-19)24-22-14-9-16-5-2-3-8-21(16)23(22)26-27(24)18-10-12-20(13-11-18)31(25,28)29/h2-8,10-13,15,22,24H,9,14H2,1H3,(H2,25,28,29)
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n/an/a 1.12E+3n/an/an/an/an/an/a



The First Affiliated Hospital of Nanjing Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by ELISA


Bioorg Med Chem Lett 25: 1947-51 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.022
BindingDB Entry DOI: 10.7270/Q2NS0WM8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM170149
PNG
((4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-met...)
Show SMILES C[C@]1(O)[C@H]2C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)c2c(O)cccc12
Show InChI InChI=1S/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,19+,20-/m0/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



Nanjing University



Assay Description
This esterase assay used 4-nitrophenylacetate as a substrate. Initially, the rhMMP-2 was diluted to 100 g/mL with 1 mM APMA in assay buffer. Later, ...


Chem Biol Drug Des 86: 1405-10 (2015)


Article DOI: 10.1111/cbdd.12604
BindingDB Entry DOI: 10.7270/Q2XD10FB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50269592
PNG
(CHEMBL4069692)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20ClN3O7S/c28-19-5-1-17(2-6-19)24-16-23(30-31(24)20-7-10-22(11-8-20)39(29,34)35)27(33)37-14-13-36-21-9-3-18-4-12-26(32)38-25(18)15-21/h1-12,15-16H,13-14H2,(H2,29,34,35)
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n/an/a 1.17E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mi...


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50124122
PNG
(CHEMBL3622800)
Show SMILES C[C@]1(O)[C@H]2C[C@H]3CC(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c(O)cccc12
Show InChI InChI=1/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22-23,25,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,19+,20-/s2
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n/an/a 1.26E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 25: 4664-71 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.026
BindingDB Entry DOI: 10.7270/Q2RN39NC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50075039
PNG
(CHEMBL3410361)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C2C(COc3ccccc23)C1c1ccccc1Br
Show InChI InChI=1/C22H18BrN3O3S/c23-19-7-3-1-5-16(19)22-18-13-29-20-8-4-2-6-17(20)21(18)25-26(22)14-9-11-15(12-10-14)30(24,27)28/h1-12,18,22H,13H2,(H2,24,27,28)
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n/an/a 1.26E+3n/an/an/an/an/an/a



The First Affiliated Hospital of Nanjing Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by ELISA


Bioorg Med Chem Lett 25: 1947-51 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.022
BindingDB Entry DOI: 10.7270/Q2NS0WM8
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50269578
PNG
(CHEMBL4076002)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccccc1Cl)C(=O)OCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C27H20ClN3O7S/c28-22-4-2-1-3-21(22)24-16-23(30-31(24)18-7-10-20(11-8-18)39(29,34)35)27(33)37-14-13-36-19-9-5-17-6-12-26(32)38-25(17)15-19/h1-12,15-16H,13-14H2,(H2,29,34,35)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mi...


Bioorg Med Chem Lett 27: 3653-3660 (2017)

More data for this
Ligand-Target Pair
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