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Compile Data Set for Download or QSAR

Found 380 hits with Last Name = 'bian' and Initial = 'h'   
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
ADAM17


(Homo sapiens (Human))
BDBM50332270
PNG
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332292
PNG
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r|
Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102669
PNG
(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332265
PNG
((R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3F)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332262
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332288
PNG
((R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CN=O)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O5/c1-31-17-7-6-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)9-8-14-2-4-15(5-3-14)11-23-30/h2-7,10H,11-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332289
PNG
((R)-5-((4-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:9.10|
Show InChI InChI=1S/C28H30N6O5/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35/h4-9,16,38H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37)/t28-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332278
PNG
((R)-5-((1H-indol-5-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4[nH]ccc4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H18N4O4/c1-31-17-4-3-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-5-19-15(10-14)7-9-24-19/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332290
PNG
((R)-5-((6-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cn1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:9.10|
Show InChI InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t27-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332279
PNG
((R)-5-((1H-indol-6-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4cc[nH]c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H18N4O4/c1-31-17-5-4-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-3-15-7-9-24-19(15)10-14/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332264
PNG
((R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(F)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-6-5-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)8-7-13-3-2-4-15(22)9-13/h2-6,9-10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332291
PNG
((R)-5-((4-((hydroxyimino)(4-methylpiperazin-1-yl)m...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(=NO)N3CCN(C)CC3)C(=O)c2c1 |r,w:25.27|
Show InChI InChI=1S/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,37H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t27-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332263
PNG
((R)-5-((4-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(F)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332285
PNG
((R)-5-((4-((4-ethylpiperazin-1-yl)methyl)phenyl)et...)
Show SMILES CCN1CCN(Cc2ccc(cc2)C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)CC1 |r|
Show InChI InChI=1S/C28H31N5O4/c1-3-31-12-14-32(15-13-31)17-21-6-4-20(5-7-21)10-11-28(26(35)29-27(36)30-28)19-33-18-22-8-9-23(37-2)16-24(22)25(33)34/h4-9,16H,3,12-15,17-19H2,1-2H3,(H2,29,30,35,36)/t28-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332266
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C22H19N3O5/c1-29-16-6-3-14(4-7-16)9-10-22(20(27)23-21(28)24-22)13-25-12-15-5-8-17(30-2)11-18(15)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102890
PNG
(CHEMBL1288211 | US8541572, 2283)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CC(N)=O)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H20N4O5/c1-32-17-7-6-16-12-27(20(29)18(16)11-17)13-23(21(30)25-22(31)26-23)9-8-14-2-4-15(5-3-14)10-19(24)28/h2-7,11H,10,12-13H2,1H3,(H2,24,28)(H2,25,26,30,31)/t23-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332287
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CC4CCN(C)CC4)nc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C27H29N5O4/c1-31-11-8-18(9-12-31)13-21-5-3-19(15-28-21)7-10-27(25(34)29-26(35)30-27)17-32-16-20-4-6-22(36-2)14-23(20)24(32)33/h3-6,14-15,18H,8-9,11-13,16-17H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1
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0.470n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332276
PNG
((R)-5-((4-acetylphenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(C)=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H19N3O5/c1-14(27)16-5-3-15(4-6-16)9-10-23(21(29)24-22(30)25-23)13-26-12-17-7-8-18(31-2)11-19(17)20(26)28/h3-8,11H,12-13H2,1-2H3,(H2,24,25,29,30)/t23-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332267
PNG
((R)-5-((3-isopropylphenyl)ethynyl)-5-((6-methoxy-1...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C(C)C)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H23N3O4/c1-15(2)17-6-4-5-16(11-17)9-10-24(22(29)25-23(30)26-24)14-27-13-18-7-8-19(31-3)12-20(18)21(27)28/h4-8,11-12,15H,13-14H2,1-3H3,(H2,25,26,29,30)/t24-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332280
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4cnn(C)c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H19N5O4/c1-27-19-9-14(3-4-15(19)11-24-27)7-8-23(21(30)25-22(31)26-23)13-28-12-16-5-6-17(32-2)10-18(16)20(28)29/h3-6,9-11H,12-13H2,1-2H3,(H2,25,26,30,31)/t23-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332282
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4[nH]c(=O)[nH]c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H17N5O5/c1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16/h2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31)/t22-/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332272
PNG
((R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N)=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O5/c1-31-16-7-6-15-11-26(19(28)17(15)10-16)12-22(20(29)24-21(30)25-22)9-8-13-2-4-14(5-3-13)18(23)27/h2-7,10H,11-12H2,1H3,(H2,23,27)(H2,24,25,29,30)/t22-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332281
PNG
((R)-5-((1H-benzo[d]imidazol-5-yl)ethynyl)-5-((6-me...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4nc[nH]c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H17N5O4/c1-31-15-4-3-14-10-27(19(28)16(14)9-15)11-22(20(29)25-21(30)26-22)7-6-13-2-5-17-18(8-13)24-12-23-17/h2-5,8-9,12H,10-11H2,1H3,(H,23,24)(H2,25,26,29,30)/t22-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102773
PNG
(CHEMBL1287882 | US8541572, 2203)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3CCNCC3)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1
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0.610n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332283
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccnc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C20H16N4O4/c1-28-15-5-4-14-11-24(17(25)16(14)9-15)12-20(18(26)22-19(27)23-20)7-6-13-3-2-8-21-10-13/h2-5,8-10H,11-12H2,1H3,(H2,22,23,26,27)/t20-/m1/s1
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0.620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332268
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(C)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H19N3O4/c1-14-4-3-5-15(10-14)8-9-22(20(27)23-21(28)24-22)13-25-12-16-6-7-17(29-2)11-18(16)19(25)26/h3-7,10-11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
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0.720n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332271
PNG
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C(N)=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O5/c1-31-16-6-5-15-11-26(19(28)17(15)10-16)12-22(20(29)24-21(30)25-22)8-7-13-3-2-4-14(9-13)18(23)27/h2-6,9-10H,11-12H2,1H3,(H2,23,27)(H2,24,25,29,30)/t22-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332284
PNG
((R)-5-((3H-imidazo[4,5-b]pyridin-6-yl)ethynyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cnc4nc[nH]c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16N6O4/c1-31-14-3-2-13-9-27(18(28)15(13)7-14)10-21(19(29)25-20(30)26-21)5-4-12-6-16-17(22-8-12)24-11-23-16/h2-3,6-8,11H,9-10H2,1H3,(H,22,23,24)(H2,25,26,29,30)/t21-/m1/s1
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0.920n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332269
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3C)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H19N3O4/c1-14-5-3-4-6-15(14)9-10-22(20(27)23-21(28)24-22)13-25-12-16-7-8-17(29-2)11-18(16)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332277
PNG
((R)-5-((4-((S)-1-aminoethyl)phenyl)ethynyl)-5-((6-...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)[C@H](C)N)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H22N4O4/c1-14(24)16-5-3-15(4-6-16)9-10-23(21(29)25-22(30)26-23)13-27-12-17-7-8-18(31-2)11-19(17)20(27)28/h3-8,11,14H,12-13,24H2,1-2H3,(H2,25,26,29,30)/t14-,23+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332274
PNG
((R)-N-cyclopropyl-4-((4-((6-methoxy-1-oxoisoindoli...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(=O)NC3CC3)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H22N4O5/c1-34-19-9-6-17-13-29(22(31)20(17)12-19)14-25(23(32)27-24(33)28-25)11-10-15-2-4-16(5-3-15)21(30)26-18-7-8-18/h2-6,9,12,18H,7-8,13-14H2,1H3,(H,26,30)(H2,27,28,32,33)/t25-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332273
PNG
((R)-2-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3C(N)=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O5/c1-31-15-7-6-14-11-26(19(28)17(14)10-15)12-22(20(29)24-21(30)25-22)9-8-13-4-2-3-5-16(13)18(23)27/h2-7,10H,11-12H2,1H3,(H2,23,27)(H2,24,25,29,30)/t22-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 0.5n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.001
BindingDB Entry DOI: 10.7270/Q2PZ5B9J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.001
BindingDB Entry DOI: 10.7270/Q2PZ5B9J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.001
BindingDB Entry DOI: 10.7270/Q2PZ5B9J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by Ellman's method


Bioorg Med Chem Lett 20: 1532-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.097
BindingDB Entry DOI: 10.7270/Q29K4BCV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 24: 1116-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.001
BindingDB Entry DOI: 10.7270/Q2PZ5B9J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM188933
PNG
(US9169260, 199 | US9169260, 200)
Show SMILES Cc1ccc(nc1)-n1nc(cc1NC(=O)c1cnn2cccnc12)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C21H23N9O3S/c1-15-4-5-17(23-13-15)30-18(25-21(31)16-14-24-29-7-3-6-22-20(16)29)12-19(26-30)27-8-10-28(11-9-27)34(2,32)33/h3-7,12-14H,8-11H2,1-2H3,(H,25,31)
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-CO...


ACS Med Chem Lett 6: 677-82 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00106
BindingDB Entry DOI: 10.7270/Q2G73GGK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233576
PNG
((R)-3-(2-(1-(4-bromofuran-2-yl)propylamino)-3,4-di...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
Show InChI InChI=1S/C20H20BrN3O5/c1-4-12(14-8-10(21)9-29-14)22-15-16(19(27)18(15)26)23-13-7-5-6-11(17(13)25)20(28)24(2)3/h5-9,12,22-23,25H,4H2,1-3H3/t12-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2-mediated chemotaxis in Ba/F3 cells expressing human CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50200886
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-...)
Show SMILES C[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 |r|
Show InChI InChI=1S/C20H21N3O5/c1-10-8-9-14(28-10)11(2)21-15-16(19(26)18(15)25)22-13-7-5-6-12(17(13)24)20(27)23(3)4/h5-9,11,21-22,24H,1-4H3/t11-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCL1-induced human neutrophil chemotaxis


J Med Chem 49: 7603-6 (2006)


Article DOI: 10.1021/jm0609622
BindingDB Entry DOI: 10.7270/Q2KW5GVR
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50200880
PNG
((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 |r|
Show InChI InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells


J Med Chem 49: 7603-6 (2006)


Article DOI: 10.1021/jm0609622
BindingDB Entry DOI: 10.7270/Q2KW5GVR
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233586
PNG
(2-hydroxy-3-(2-(1-(5-(hydroxymethyl)furan-2-yl)pro...)
Show SMILES CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CO)o1 |w:2.2|
Show InChI InChI=1S/C21H23N3O6/c1-4-13(15-9-8-11(10-25)30-15)22-16-17(20(28)19(16)27)23-14-7-5-6-12(18(14)26)21(29)24(2)3/h5-9,13,22-23,25-26H,4,10H2,1-3H3
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n/an/a 2.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233554
PNG
((R)-3-(3,4-dioxo-2-(1-(pyridin-2-yl)propylamino)cy...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
Show InChI InChI=1S/C21H22N4O4/c1-4-13(14-9-5-6-11-22-14)23-16-17(20(28)19(16)27)24-15-10-7-8-12(18(15)26)21(29)25(2)3/h5-11,13,23-24,26H,4H2,1-3H3/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233561
PNG
((R)-3-(3,4-dioxo-2-(1-(thiophen-3-yl)propylamino)c...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccsc1
Show InChI InChI=1S/C20H21N3O4S/c1-4-13(11-8-9-28-10-11)21-15-16(19(26)18(15)25)22-14-7-5-6-12(17(14)24)20(27)23(2)3/h5-10,13,21-22,24H,4H2,1-3H3/t13-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233576
PNG
((R)-3-(2-(1-(4-bromofuran-2-yl)propylamino)-3,4-di...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
Show InChI InChI=1S/C20H20BrN3O5/c1-4-12(14-8-10(21)9-29-14)22-15-16(19(27)18(15)26)23-13-7-5-6-11(17(13)25)20(28)24(2)3/h5-9,12,22-23,25H,4H2,1-3H3/t12-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233560
PNG
(3-(2-(1-(benzofuran-2-yl)propylamino)-3,4-dioxocyc...)
Show SMILES CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc2ccccc2o1 |w:2.2|
Show InChI InChI=1S/C24H23N3O5/c1-4-15(18-12-13-8-5-6-11-17(13)32-18)25-19-20(23(30)22(19)29)26-16-10-7-9-14(21(16)28)24(31)27(2)3/h5-12,15,25-26,28H,4H2,1-3H3
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n/an/a 3.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50200881
PNG
((R)-3-(2-(cyclopropyl(5-methylfuran-2-yl)methylami...)
Show SMILES CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CC3)c3ccc(C)o3)c(=O)c2=O)c1O |r|
Show InChI InChI=1S/C22H23N3O5/c1-11-7-10-15(30-11)16(12-8-9-12)24-18-17(20(27)21(18)28)23-14-6-4-5-13(19(14)26)22(29)25(2)3/h4-7,10,12,16,23-24,26H,8-9H2,1-3H3/t16-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells


J Med Chem 49: 7603-6 (2006)


Article DOI: 10.1021/jm0609622
BindingDB Entry DOI: 10.7270/Q2KW5GVR
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50200882
PNG
((R)-3-(2-(2,2-dimethyl-1-(5-methylfuran-2-yl)propy...)
Show SMILES CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C(C)(C)C)c(=O)c2=O)c1O |r|
Show InChI InChI=1S/C23H27N3O5/c1-12-10-11-15(31-12)21(23(2,3)4)25-17-16(19(28)20(17)29)24-14-9-7-8-13(18(14)27)22(30)26(5)6/h7-11,21,24-25,27H,1-6H3/t21-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells


J Med Chem 49: 7603-6 (2006)


Article DOI: 10.1021/jm0609622
BindingDB Entry DOI: 10.7270/Q2KW5GVR
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50200878
PNG
((R)-3-(2-(1-(furan-2-yl)propylamino)-3,4-dioxocycl...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1 |r|
Show InChI InChI=1S/C20H21N3O5/c1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3/h5-10,12,21-22,24H,4H2,1-3H3/t12-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells


J Med Chem 49: 7603-6 (2006)


Article DOI: 10.1021/jm0609622
BindingDB Entry DOI: 10.7270/Q2KW5GVR
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50233574
PNG
((R)-3-(2-(1-(4-chlorofuran-2-yl)propylamino)-3,4-d...)
Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Cl)co1
Show InChI InChI=1S/C20H20ClN3O5/c1-4-12(14-8-10(21)9-29-14)22-15-16(19(27)18(15)26)23-13-7-5-6-11(17(13)25)20(28)24(2)3/h5-9,12,22-23,25H,4H2,1-3H3/t12-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CXCR2


Bioorg Med Chem Lett 18: 1318-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.024
BindingDB Entry DOI: 10.7270/Q2PV6K33
More data for this
Ligand-Target Pair
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