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Compile Data Set for Download or QSAR

Found 63 hits from Eberhard Karls 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
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50222709
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)
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n/an/a 2n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 2.5n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50428483
PNG
(CHEMBL2335184)
Show SMILES Fc1cc(I)ccc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H22ClFIN3O4S/c26-18-3-1-2-4-21(18)36(34,35)16-12-20(22(32)30-24(14-29)7-8-24)31(13-16)23(33)25(9-10-25)17-6-5-15(28)11-19(17)27/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 5n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR3


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50428486
PNG
(CHEMBL2335181)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ccc(I)cc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H23ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50428484
PNG
(CHEMBL2335183)
Show SMILES Fc1cc(Br)ccc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H22BrClFN3O4S/c26-15-5-6-17(19(28)11-15)25(9-10-25)23(33)31-13-16(36(34,35)21-4-2-1-3-18(21)27)12-20(31)22(32)30-24(14-29)7-8-24/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50428481
PNG
(CHEMBL2335186)
Show SMILES OCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(Br)cc1F
Show InChI InChI=1S/C15H12BrF3N2O3/c16-8-1-4-12(11(18)7-8)20-14-9(2-3-10(17)13(14)19)15(23)21-24-6-5-22/h1-4,7,20,22H,5-6H2,(H,21,23)
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n/an/a 7.70n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50428487
PNG
(CHEMBL2335180)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ccc(Br)cc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H23BrClN3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50428488
PNG
(CHEMBL2335179)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H23Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50428482
PNG
(CHEMBL2335185)
Show SMILES OCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(Cl)cc1F
Show InChI InChI=1S/C15H12ClF3N2O3/c16-8-1-4-12(11(18)7-8)20-14-9(2-3-10(17)13(14)19)15(23)21-24-6-5-22/h1-4,7,20,22H,5-6H2,(H,21,23)
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n/an/a 26n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50428485
PNG
(CHEMBL2335182)
Show SMILES Fc1cc(Cl)ccc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H22Cl2FN3O4S/c26-15-5-6-17(19(28)11-15)25(9-10-25)23(33)31-13-16(36(34,35)21-4-2-1-3-18(21)27)12-20(31)22(32)30-24(14-29)7-8-24/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 56: 1363-88 (2013)


Article DOI: 10.1021/jm3012068
BindingDB Entry DOI: 10.7270/Q2GT5PH4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397228
PNG
(CHEMBL2172775)
Show SMILES OC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C25H17ClN2O2/c26-22-14-10-19(11-15-22)7-6-18-8-12-20(13-9-18)25-21(16-24(29)30)17-28(27-25)23-4-2-1-3-5-23/h1-5,8-15,17H,16H2,(H,29,30)
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n/an/a 160n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 160n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397227
PNG
(CHEMBL2172776)
Show SMILES OC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1cccc(Cl)c1)-c1ccccc1
Show InChI InChI=1S/C25H17ClN2O2/c26-22-6-4-5-19(15-22)10-9-18-11-13-20(14-12-18)25-21(16-24(29)30)17-28(27-25)23-7-2-1-3-8-23/h1-8,11-15,17H,16H2,(H,29,30)
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n/an/a 180n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397226
PNG
(CHEMBL2172777)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H22ClN3O3S/c32-27-17-19-29(20-18-27)39(37,38)34-30(36)21-26-22-35(28-9-5-2-6-10-28)33-31(26)25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23/h1-10,13-20,22H,21H2,(H,34,36)
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n/an/a 200n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397225
PNG
(CHEMBL2172778)
Show SMILES Clc1ccc(cc1)C#Cc1ccc(cc1)-c1nn(cc1CC(=O)NS(=O)(=O)c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C31H21Cl2N3O3S/c32-26-14-10-23(11-15-26)7-6-22-8-12-24(13-9-22)31-25(21-36(34-31)28-4-2-1-3-5-28)20-30(37)35-40(38,39)29-18-16-27(33)17-19-29/h1-5,8-19,21H,20H2,(H,35,37)
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n/an/a 350n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397229
PNG
(CHEMBL2172774)
Show SMILES OC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H18N2O2/c28-24(29)17-22-18-27(23-9-5-2-6-10-23)26-25(22)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-16,18H,17H2,(H,28,29)
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n/an/a 400n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 680n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human PDGFR beta


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397224
PNG
(CHEMBL2172779)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1cccc(Cl)c1)-c1ccccc1
Show InChI InChI=1S/C31H21Cl2N3O3S/c32-26-15-17-29(18-16-26)40(38,39)35-30(37)20-25-21-36(28-7-2-1-3-8-28)34-31(25)24-13-11-22(12-14-24)9-10-23-5-4-6-27(33)19-23/h1-8,11-19,21H,20H2,(H,35,37)
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n/an/a 800n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397232
PNG
(CHEMBL2172770)
Show SMILES Cc1c(CC(O)=O)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C26H20ClNO2/c1-18-23(16-26(29)30)24-15-20(8-7-19-5-3-2-4-6-19)11-14-25(24)28(18)17-21-9-12-22(27)13-10-21/h2-6,9-15H,16-17H2,1H3,(H,29,30)
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n/an/a 900n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 970n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human FAK


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3 beta


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397230
PNG
(CHEMBL2172772)
Show SMILES Cc1c(CC(=O)NS(=O)(=O)c2ccc(C)cc2)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C33H27ClN2O3S/c1-23-8-17-29(18-9-23)40(38,39)35-33(37)21-30-24(2)36(22-27-12-15-28(34)16-13-27)32-19-14-26(20-31(30)32)11-10-25-6-4-3-5-7-25/h3-9,12-20H,21-22H2,1-2H3,(H,35,37)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397226
PNG
(CHEMBL2172777)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H22ClN3O3S/c32-27-17-19-29(20-18-27)39(37,38)34-30(36)21-26-22-35(28-9-5-2-6-10-28)33-31(26)25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23/h1-10,13-20,22H,21H2,(H,34,36)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397233
PNG
(CHEMBL2172768)
Show SMILES Cc1c(CC(=O)NS(=O)(=O)c2ccc(C)cc2)c2cc(Br)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C25H22BrClN2O3S/c1-16-3-10-21(11-4-16)33(31,32)28-25(30)14-22-17(2)29(15-18-5-8-20(27)9-6-18)24-12-7-19(26)13-23(22)24/h3-13H,14-15H2,1-2H3,(H,28,30)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397234
PNG
(CHEMBL2172767)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C30H25N3O3S/c1-22-12-18-28(19-13-22)37(35,36)32-29(34)20-26-21-33(27-10-6-3-7-11-27)31-30(26)25-16-14-24(15-17-25)23-8-4-2-5-9-23/h2-19,21H,20H2,1H3,(H,32,34)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397233
PNG
(CHEMBL2172768)
Show SMILES Cc1c(CC(=O)NS(=O)(=O)c2ccc(C)cc2)c2cc(Br)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C25H22BrClN2O3S/c1-16-3-10-21(11-4-16)33(31,32)28-25(30)14-22-17(2)29(15-18-5-8-20(27)9-6-18)24-12-7-19(26)13-23(22)24/h3-13H,14-15H2,1-2H3,(H,28,30)
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n/an/a 1.75E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397231
PNG
(CHEMBL2172771)
Show SMILES Cc1c(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C32H24Cl2N2O3S/c1-22-29(20-32(37)35-40(38,39)28-16-14-27(34)15-17-28)30-19-24(8-7-23-5-3-2-4-6-23)11-18-31(30)36(22)21-25-9-12-26(33)13-10-25/h2-6,9-19H,20-21H2,1H3,(H,35,37)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397231
PNG
(CHEMBL2172771)
Show SMILES Cc1c(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C32H24Cl2N2O3S/c1-22-29(20-32(37)35-40(38,39)28-16-14-27(34)15-17-28)30-19-24(8-7-23-5-3-2-4-6-23)11-18-31(30)36(22)21-25-9-12-26(33)13-10-25/h2-6,9-19H,20-21H2,1H3,(H,35,37)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397235
PNG
(CHEMBL2172791)
Show SMILES Clc1ccc(cc1)-c1nn(cc1CC(=O)NS(=O)(=O)c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H17Cl2N3O3S/c24-18-8-6-16(7-9-18)23-17(15-28(26-23)20-4-2-1-3-5-20)14-22(29)27-32(30,31)21-12-10-19(25)11-13-21/h1-13,15H,14H2,(H,27,29)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397224
PNG
(CHEMBL2172779)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1cccc(Cl)c1)-c1ccccc1
Show InChI InChI=1S/C31H21Cl2N3O3S/c32-26-15-17-29(18-16-26)40(38,39)35-30(37)20-25-21-36(28-7-2-1-3-8-28)34-31(25)24-13-11-22(12-14-24)9-10-23-5-4-6-27(33)19-23/h1-8,11-19,21H,20H2,(H,35,37)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397232
PNG
(CHEMBL2172770)
Show SMILES Cc1c(CC(O)=O)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C26H20ClNO2/c1-18-23(16-26(29)30)24-15-20(8-7-19-5-3-2-4-6-19)11-14-25(24)28(18)17-21-9-12-22(27)13-10-21/h2-6,9-15H,16-17H2,1H3,(H,29,30)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397237
PNG
(CHEMBL2172788)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C24H20ClN3O3S/c1-17-7-13-22(14-8-17)32(30,31)27-23(29)15-19-16-28(21-5-3-2-4-6-21)26-24(19)18-9-11-20(25)12-10-18/h2-14,16H,15H2,1H3,(H,27,29)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human TIE2


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397230
PNG
(CHEMBL2172772)
Show SMILES Cc1c(CC(=O)NS(=O)(=O)c2ccc(C)cc2)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccccc1
Show InChI InChI=1S/C33H27ClN2O3S/c1-23-8-17-29(18-9-23)40(38,39)35-33(37)21-30-24(2)36(22-27-12-15-28(34)16-13-27)32-19-14-26(20-31(30)32)11-10-25-6-4-3-5-7-25/h3-9,12-20H,21-22H2,1-2H3,(H,35,37)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397238
PNG
(CHEMBL2172786)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)c3ccc(C)cc3)c2c1
Show InChI InChI=1S/C26H23ClN2O5S/c1-16-4-11-21(12-5-16)35(32,33)28-25(30)15-22-17(2)29(24-13-10-20(34-3)14-23(22)24)26(31)18-6-8-19(27)9-7-18/h4-14H,15H2,1-3H3,(H,28,30)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397235
PNG
(CHEMBL2172791)
Show SMILES Clc1ccc(cc1)-c1nn(cc1CC(=O)NS(=O)(=O)c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H17Cl2N3O3S/c24-18-8-6-16(7-9-18)23-17(15-28(26-23)20-4-2-1-3-5-20)14-22(29)27-32(30,31)21-12-10-19(25)11-13-21/h1-13,15H,14H2,(H,27,29)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397237
PNG
(CHEMBL2172788)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C24H20ClN3O3S/c1-17-7-13-22(14-8-17)32(30,31)27-23(29)15-19-16-28(21-5-3-2-4-6-21)26-24(19)18-9-11-20(25)12-10-18/h2-14,16H,15H2,1H3,(H,27,29)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397234
PNG
(CHEMBL2172767)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Cc1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C30H25N3O3S/c1-22-12-18-28(19-13-22)37(35,36)32-29(34)20-26-21-33(27-10-6-3-7-11-27)31-30(26)25-16-14-24(15-17-25)23-8-4-2-5-9-23/h2-19,21H,20H2,1H3,(H,32,34)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397228
PNG
(CHEMBL2172775)
Show SMILES OC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C25H17ClN2O2/c26-22-14-10-19(11-15-22)7-6-18-8-12-20(13-9-18)25-21(16-24(29)30)17-28(27-25)23-4-2-1-3-5-23/h1-5,8-15,17H,16H2,(H,29,30)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397227
PNG
(CHEMBL2172776)
Show SMILES OC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1cccc(Cl)c1)-c1ccccc1
Show InChI InChI=1S/C25H17ClN2O2/c26-22-6-4-5-19(15-22)10-9-18-11-13-20(14-12-18)25-21(16-24(29)30)17-28(27-25)23-7-2-1-3-8-23/h1-8,11-15,17H,16H2,(H,29,30)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397225
PNG
(CHEMBL2172778)
Show SMILES Clc1ccc(cc1)C#Cc1ccc(cc1)-c1nn(cc1CC(=O)NS(=O)(=O)c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C31H21Cl2N3O3S/c32-26-14-10-23(11-15-26)7-6-22-8-12-24(13-9-22)31-25(21-36(34-31)28-4-2-1-3-5-28)20-30(37)35-40(38,39)29-18-16-27(33)17-19-29/h1-5,8-19,21H,20H2,(H,35,37)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397229
PNG
(CHEMBL2172774)
Show SMILES OC(=O)Cc1cn(nc1-c1ccc(cc1)C#Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H18N2O2/c28-24(29)17-22-18-27(23-9-5-2-6-10-23)26-25(22)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-16,18H,17H2,(H,28,29)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397236
PNG
(CHEMBL2172790)
Show SMILES Clc1ccc(cc1)-c1nn(cc1CC(=O)NS(=O)(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H18ClN3O3S/c24-19-13-11-17(12-14-19)23-18(16-27(25-23)20-7-3-1-4-8-20)15-22(28)26-31(29,30)21-9-5-2-6-10-21/h1-14,16H,15H2,(H,26,28)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50397238
PNG
(CHEMBL2172786)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)c3ccc(C)cc3)c2c1
Show InChI InChI=1S/C26H23ClN2O5S/c1-16-4-11-21(12-5-16)35(32,33)28-25(30)15-22-17(2)29(24-13-10-20(34-3)14-23(22)24)26(31)18-6-8-19(27)9-7-18/h4-14H,15H2,1-3H3,(H,28,30)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50397236
PNG
(CHEMBL2172790)
Show SMILES Clc1ccc(cc1)-c1nn(cc1CC(=O)NS(=O)(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H18ClN3O3S/c24-19-13-11-17(12-14-19)23-18(16-27(25-23)20-7-3-1-4-8-20)15-22(28)26-31(29,30)21-9-5-2-6-10-21/h1-14,16H,15H2,(H,26,28)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human neutrophils assessed as inhibition of enzyme product formation by RP-HPLC analysis


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 8.20E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 (with cyclin A)


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 9.90E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human Aurora-A


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM47167
PNG
(CHEMBL201511 | US8957103, Z1 | US9364459, A)
Show SMILES COc1cc(cc(OC)c1OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
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n/an/a 9.90E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4 (with cyclin D1)


J Med Chem 49: 7549-53 (2006)


Article DOI: 10.1021/jm0609871
BindingDB Entry DOI: 10.7270/Q2NZ8794
More data for this
Ligand-Target Pair
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