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Compile Data Set for Download or QSAR

Found 214 hits with Last Name = 'strickland' and Initial = 'co'   
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))
BDBM50343977
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 |r|
Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342953
PNG
((2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50342973
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@]1(C)c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C26H29ClN4O4/c1-17(18-8-10-21(11-9-18)31-15-5-13-28-31)29-24(34)22(32)23(33)25(35)30-14-4-12-26(30,2)19-6-3-7-20(27)16-19/h3,5-11,13,15-17,22-23,32-33H,4,12,14H2,1-2H3,(H,29,34)/t17-,22-,23-,26-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342962
PNG
((2R,3R)-4-((R)-2-amino-5-(2-(ethylamino)thiazol-4-...)
Show SMILES CCNc1nc(cs1)[C@@H]1N(Cc2nc(N)ncc12)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C26H29N9O4S/c1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35/h4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32)/t14-,20-,21-,22-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342972
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r,c:13|
Show InChI InChI=1S/C25H25ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2-12,14-16,21-23,31-32H,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343976
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-N-((5-((...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1 |r|
Show InChI InChI=1S/C26H26N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)15-20-11-10-19(35-20)12-27-25(33)23(31)24(32)26(34)29-13-17-6-2-3-7-18(17)14-29/h2-11,23-24,31-32H,12-15H2,1H3,(H,27,33)/t23-,24-/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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342957
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1C=CCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r,c:9|
Show InChI InChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342963
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H27ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2,4-6,8-12,14-16,21-23,31-32H,3,7,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342963
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H27ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2,4-6,8-12,14-16,21-23,31-32H,3,7,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
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0.860n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342966
PNG
(CHEMBL1770638 | rac-(2R,3R)-N-((R)-1-(4-(1H-pyrazo...)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C32H34N4O6/c1-20(21-10-12-24(13-11-21)36-16-7-15-33-36)34-31(39)29(37)30(38)32(40)35-17-14-23-18-26(41-2)27(42-3)19-25(23)28(35)22-8-5-4-6-9-22/h4-13,15-16,18-20,28-30,37-38H,14,17H2,1-3H3,(H,34,39)/t20-,28?,29-,30-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342947
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C28H29FN6O4S/c1-17(18-9-11-19(12-10-18)35-15-5-13-30-35)31-26(38)24(36)25(37)27(39)34-14-4-8-23(34)22-16-40-28(33-22)32-21-7-3-2-6-20(21)29/h2-3,5-7,9-13,15-17,23-25,36-37H,4,8,14H2,1H3,(H,31,38)(H,32,33)/t17-,23-,24-,25-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342951
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H31FN6O4S/c1-17(18-8-12-21(13-9-18)36-16-4-14-32-36)33-27(39)24(37)25(38)28(40)35-15-3-5-22(35)23-26(41-29(31-2)34-23)19-6-10-20(30)11-7-19/h4,6-14,16-17,22,24-25,37-38H,3,5,15H2,1-2H3,(H,31,34)(H,33,39)/t17-,22-,24-,25-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342959
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@@H]1N(Cc2ccccc12)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C27H28N6O4S/c1-16(17-8-10-19(11-9-17)33-13-5-12-29-33)30-25(36)23(34)24(35)26(37)32-14-18-6-3-4-7-20(18)22(32)21-15-38-27(28-2)31-21/h3-13,15-16,22-24,34-35H,14H2,1-2H3,(H,28,31)(H,30,36)/t16-,22-,23-,24-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342958
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H28N6O4S/c1-13(14-4-6-16(7-5-14)29-9-3-8-26-29)27-22(33)20(31)21(32)23(34)30-18-10-15(18)11-19(30)17-12-35-24(25-2)28-17/h3-9,12-13,15,18-21,31-32H,10-11H2,1-2H3,(H,25,28)(H,27,33)/t13-,15-,18-,19-,20-,21-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343984
PNG
((2R,3R)-N-(((3S)-1-(2-cyanophenyl)-3-methylpiperid...)
Show SMILES C[C@@H]1CN(CCC1CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccccc1C#N |r|
Show InChI InChI=1S/C28H34N4O4/c1-19-18-31(23-11-6-5-10-21(23)16-29)15-13-22(19)17-30-27(35)25(33)26(34)28(36)32-14-7-12-24(32)20-8-3-2-4-9-20/h2-6,8-11,19,22,24-26,33-34H,7,12-15,17-18H2,1H3,(H,30,35)/t19-,22?,24-,25-,26-/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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342961
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@@H]1N(Cc2cc(F)ccc12)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C27H27FN6O4S/c1-15(16-4-7-19(8-5-16)34-11-3-10-30-34)31-25(37)23(35)24(36)26(38)33-13-17-12-18(28)6-9-20(17)22(33)21-14-39-27(29-2)32-21/h3-12,14-15,22-24,35-36H,13H2,1-2H3,(H,29,32)(H,31,37)/t15-,22-,23-,24-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343975
PNG
((2R,3R)-4-((R)-2-(2-aminothiazol-4-yl)pyrrolidin-1...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(N)n2)s1 |r|
Show InChI InChI=1S/C25H28N6O4S2/c1-14-28-17-5-2-3-6-19(17)31(14)12-16-9-8-15(37-16)11-27-23(34)21(32)22(33)24(35)30-10-4-7-20(30)18-13-36-25(26)29-18/h2-3,5-6,8-9,13,20-22,32-33H,4,7,10-12H2,1H3,(H2,26,29)(H,27,34)/t20-,21-,22-/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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343967
PNG
((2R,3R)-4-((R)-2-(3-chlorophenyl)pyrrolidin-1-yl)-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 |r|
Show InChI InChI=1S/C28H26ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,10-11,13,21,23-24,37-38H,4,9,12,14-15H2,(H,33,39)/t21-,23-,24-/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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50343952
PNG
((2R,3R)-N-(4-(2-cyanothiophen-3-yl)benzyl)-2,3-dih...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NCc1ccc(cc1)-c1ccsc1C#N |r|
Show InChI InChI=1S/C26H25N3O4S/c27-15-22-20(12-14-34-22)18-10-8-17(9-11-18)16-28-25(32)23(30)24(31)26(33)29-13-4-7-21(29)19-5-2-1-3-6-19/h1-3,5-6,8-12,14,21,23-24,30-31H,4,7,13,16H2,(H,28,32)/t21-,23-,24-/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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342952
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)C#N |r|
Show InChI InChI=1S/C24H27N7O4S/c1-14(15-6-8-16(9-7-15)31-12-4-10-27-31)28-22(34)20(32)21(33)23(35)30-11-3-5-17(30)19-18(13-25)36-24(26-2)29-19/h4,6-10,12,14,17,20-21,32-33H,3,5,11H2,1-2H3,(H,26,29)(H,28,34)/t14-,17-,20-,21-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342950
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)C1CC1 |r|
Show InChI InChI=1S/C26H32N6O4S/c1-15(16-8-10-18(11-9-16)32-14-4-12-28-32)29-24(35)21(33)22(34)25(36)31-13-3-5-19(31)20-23(17-6-7-17)37-26(27-2)30-20/h4,8-12,14-15,17,19,21-22,33-34H,3,5-7,13H2,1-2H3,(H,27,30)(H,29,35)/t15-,19-,21-,22-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342949
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(C)s1 |r|
Show InChI InChI=1S/C24H30N6O4S/c1-14(16-7-9-17(10-8-16)30-13-5-11-26-30)27-22(33)20(31)21(32)23(34)29-12-4-6-18(29)19-15(2)35-24(25-3)28-19/h5,7-11,13-14,18,20-21,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,18-,20-,21-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342948
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2cccnc2)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C27H29N7O4S/c1-17(18-7-9-20(10-8-18)34-14-4-12-29-34)30-25(37)23(35)24(36)26(38)33-13-3-6-22(33)21-16-39-27(32-21)31-19-5-2-11-28-15-19/h2,4-5,7-12,14-17,22-24,35-36H,3,6,13H2,1H3,(H,30,37)(H,31,32)/t17-,22-,23-,24-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342968
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES COc1cc2CCN([C@@H](c3ccc(Cl)cc3)c2cc1OC)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C32H33ClN4O6/c1-19(20-7-11-24(12-8-20)37-15-4-14-34-37)35-31(40)29(38)30(39)32(41)36-16-13-22-17-26(42-2)27(43-3)18-25(22)28(36)21-5-9-23(33)10-6-21/h4-12,14-15,17-19,28-30,38-39H,13,16H2,1-3H3,(H,35,40)/t19-,28+,29-,30-/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 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343963
PNG
((2R,3R)-4-((R)-2-(3-chlorophenyl)pyrrolidin-1-yl)-...)
Show SMILES COc1ccccc1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)s1 |r|
Show InChI InChI=1S/C27H29ClN2O5S/c1-35-23-10-3-2-6-18(23)15-20-11-12-21(36-20)16-29-26(33)24(31)25(32)27(34)30-13-5-9-22(30)17-7-4-8-19(28)14-17/h2-4,6-8,10-12,14,22,24-25,31-32H,5,9,13,15-16H2,1H3,(H,29,33)/t22-,24-,25-/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343954
PNG
(CHEMBL1777832 | rac-(2R,3R)-N-(4-(1,2,3-thiadiazol...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCc1ccc(cc1)-c1csnn1 |r|
Show InChI InChI=1S/C23H23ClN4O4S/c24-17-4-1-3-16(11-17)19-5-2-10-28(19)23(32)21(30)20(29)22(31)25-12-14-6-8-15(9-7-14)18-13-33-27-26-18/h1,3-4,6-9,11,13,19-21,29-30H,2,5,10,12H2,(H,25,31)/t19?,20-,21-/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342946
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CCC2)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C26H32N6O4S/c1-16(17-8-10-19(11-9-17)32-14-4-12-27-32)28-24(35)22(33)23(34)25(36)31-13-3-7-21(31)20-15-37-26(30-20)29-18-5-2-6-18/h4,8-12,14-16,18,21-23,33-34H,2-3,5-7,13H2,1H3,(H,28,35)(H,29,30)/t16-,21-,22-,23-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342975
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccn(C)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C23H28N6O4/c1-15(16-6-8-17(9-7-16)29-13-4-11-24-29)25-22(32)20(30)21(31)23(33)28-12-3-5-19(28)18-10-14-27(2)26-18/h4,6-11,13-15,19-21,30-31H,3,5,12H2,1-2H3,(H,25,32)/t15-,19-,20-,21-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342943
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CCCNc1nc(cs1)[C@H]1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H32N6O4S/c1-3-11-26-25-29-19(15-36-25)20-6-4-13-30(20)24(35)22(33)21(32)23(34)28-16(2)17-7-9-18(10-8-17)31-14-5-12-27-31/h5,7-10,12,14-16,20-22,32-33H,3-4,6,11,13H2,1-2H3,(H,26,29)(H,28,34)/t16-,20-,21-,22-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343973
PNG
(CHEMBL1779606 | rac-(2R,3R)-2,3-dihydroxy-N-((5-((...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccs2)s1 |r|
Show InChI InChI=1S/C26H28N4O4S2/c1-16-28-19-6-2-3-7-20(19)30(16)15-18-11-10-17(36-18)14-27-25(33)23(31)24(32)26(34)29-12-4-8-21(29)22-9-5-13-35-22/h2-3,5-7,9-11,13,21,23-24,31-32H,4,8,12,14-15H2,1H3,(H,27,33)/t21?,23-,24-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343982
PNG
(CHEMBL1779615 | rac-(2R,3R)-4-(2-(3-chlorophenyl)p...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCC1CCN(CC1)c1ccccc1C#N |r|
Show InChI InChI=1S/C27H31ClN4O4/c28-21-7-3-6-19(15-21)23-9-4-12-32(23)27(36)25(34)24(33)26(35)30-17-18-10-13-31(14-11-18)22-8-2-1-5-20(22)16-29/h1-3,5-8,15,18,23-25,33-34H,4,9-14,17H2,(H,30,35)/t23?,24-,25-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343966
PNG
((2R,3R)-4-((R)-2-(3-chlorophenyl)pyrrolidin-1-yl)-...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)s1 |r|
Show InChI InChI=1S/C28H29ClN4O4S/c1-17-31-22-8-2-3-9-24(22)33(17)16-21-12-11-20(38-21)15-30-27(36)25(34)26(35)28(37)32-13-5-10-23(32)18-6-4-7-19(29)14-18/h2-4,6-9,11-12,14,23,25-26,34-35H,5,10,13,15-16H2,1H3,(H,30,36)/t23-,25-,26-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343959
PNG
(CHEMBL1779630 | rac-(2R,3R)-N-(4-(1H-pyrazol-1-yl)...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCc1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H25ClN4O4/c25-18-5-1-4-17(14-18)20-6-2-12-28(20)24(33)22(31)21(30)23(32)26-15-16-7-9-19(10-8-16)29-13-3-11-27-29/h1,3-5,7-11,13-14,20-22,30-31H,2,6,12,15H2,(H,26,32)/t20?,21-,22-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342956
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1CC(F)(F)CN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C23H26F2N6O4S/c1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t13-,17-,18-,19-/m1/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342974
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccn[nH]1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C22H26N6O4/c1-14(15-5-7-16(8-6-15)28-13-3-10-24-28)25-21(31)19(29)20(30)22(32)27-12-2-4-18(27)17-9-11-23-26-17/h3,5-11,13-14,18-20,29-30H,2,4,12H2,1H3,(H,23,26)(H,25,31)/t14-,18-,19-,20-/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342945
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H30N6O4S/c1-15(16-5-9-18(10-6-16)31-13-3-11-26-31)27-23(34)21(32)22(33)24(35)30-12-2-4-20(30)19-14-36-25(29-19)28-17-7-8-17/h3,5-6,9-11,13-15,17,20-22,32-33H,2,4,7-8,12H2,1H3,(H,27,34)(H,28,29)/t15-,20-,21-,22-/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343949
PNG
((2R,3R)-N-(4-(3-cyanopyridin-4-yl)benzyl)-2,3-dihy...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NCc1ccc(cc1)-c1ccncc1C#N |r|
Show InChI InChI=1S/C27H26N4O4/c28-15-21-17-29-13-12-22(21)19-10-8-18(9-11-19)16-30-26(34)24(32)25(33)27(35)31-14-4-7-23(31)20-5-2-1-3-6-20/h1-3,5-6,8-13,17,23-25,32-33H,4,7,14,16H2,(H,30,34)/t23-,24-,25-/m1/s1
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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: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342955
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CCNc1nc(cs1)[C@H]1C[C@@H](C)CN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H32N6O4S/c1-4-26-25-29-19(14-36-25)20-12-15(2)13-30(20)24(35)22(33)21(32)23(34)28-16(3)17-6-8-18(9-7-17)31-11-5-10-27-31/h5-11,14-16,20-22,32-33H,4,12-13H2,1-3H3,(H,26,29)(H,28,34)/t15-,16-,20-,21-,22-/m1/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343980
PNG
(CHEMBL1779613 | rac-(2R,3R)-4-(2-(3-chlorophenyl)p...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCc1ccc(cn1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H26ClN3O4/c27-20-9-4-8-18(14-20)22-10-5-13-30(22)26(34)24(32)23(31)25(33)29-16-21-12-11-19(15-28-21)17-6-2-1-3-7-17/h1-4,6-9,11-12,14-15,22-24,31-32H,5,10,13,16H2,(H,29,33)/t22?,23-,24-/m1/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342940
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(N)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C22H26N6O4S/c1-13(14-5-7-15(8-6-14)28-11-3-9-24-28)25-20(31)18(29)19(30)21(32)27-10-2-4-17(27)16-12-33-22(23)26-16/h3,5-9,11-13,17-19,29-30H,2,4,10H2,1H3,(H2,23,26)(H,25,31)/t13-,17-,18-,19-/m1/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342971
PNG
(CHEMBL1770632 | rac-(2R,3R)-N-((R)-1-(4-(1H-pyrazo...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC[C@H](O)C1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H27ClN4O5/c1-15(16-6-8-19(9-7-16)30-12-3-11-27-30)28-24(34)22(32)23(33)25(35)29-13-10-20(31)21(29)17-4-2-5-18(26)14-17/h2-9,11-12,14-15,20-23,31-33H,10,13H2,1H3,(H,28,34)/t15-,20+,21?,22-,23-/m1/s1
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6.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342941
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C23H28N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h4,6-10,12-14,18-20,30-31H,3,5,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342942
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CCNc1nc(cs1)[C@H]1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H30N6O4S/c1-3-25-24-28-18(14-35-24)19-6-4-12-29(19)23(34)21(32)20(31)22(33)27-15(2)16-7-9-17(10-8-16)30-13-5-11-26-30/h5,7-11,13-15,19-21,31-32H,3-4,6,12H2,1-2H3,(H,25,28)(H,27,33)/t15-,19-,20-,21-/m1/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342970
PNG
(CHEMBL1770633 | rac-(2R,3R)-N-((R)-1-(4-(1H-pyrazo...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1C[C@H](O)CC1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H27ClN4O5/c1-15(16-6-8-19(9-7-16)30-11-3-10-27-30)28-24(34)22(32)23(33)25(35)29-14-20(31)13-21(29)17-4-2-5-18(26)12-17/h2-12,15,20-23,31-33H,13-14H2,1H3,(H,28,34)/t15-,20-,21?,22-,23-/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309158
PNG
((2R,3R)-N-((4-benzylthiazol-2-yl)methyl)-2,3-dihyd...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1nc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C25H27N3O4S/c29-22(23(30)25(32)28-13-7-12-20(28)18-10-5-2-6-11-18)24(31)26-15-21-27-19(16-33-21)14-17-8-3-1-4-9-17/h1-6,8-11,16,20,22-23,29-30H,7,12-15H2,(H,26,31)/t20?,22-,23-/m1/s1
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343972
PNG
(CHEMBL1779605 | rac-(2R,3R)-2,3-dihydroxy-N-((5-((...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccn2)s1 |r|
Show InChI InChI=1S/C27H29N5O4S/c1-17-30-21-8-2-3-9-23(21)32(17)16-19-12-11-18(37-19)15-29-26(35)24(33)25(34)27(36)31-14-6-10-22(31)20-7-4-5-13-28-20/h2-5,7-9,11-13,22,24-25,33-34H,6,10,14-16H2,1H3,(H,29,35)/t22?,24-,25-/m1/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343953
PNG
((2R,3R)-2,3-dihydroxy-N-(4-(isoxazol-3-yl)benzyl)-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NCc1ccc(cc1)-c1ccon1 |r|
Show InChI InChI=1S/C24H25N3O5/c28-21(22(29)24(31)27-13-4-7-20(27)18-5-2-1-3-6-18)23(30)25-15-16-8-10-17(11-9-16)19-12-14-32-26-19/h1-3,5-6,8-12,14,20-22,28-29H,4,7,13,15H2,(H,25,30)/t20-,21-,22-/m1/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342954
PNG
(CHEMBL1770820 | Rac-(2R,3R)-N-((R)-1-(4-(1H-pyrazo...)
Show SMILES CNc1nc(cs1)C1(C)CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H30N6O4S/c1-15(16-6-8-17(9-7-16)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-10-24(29,2)18-14-35-23(25-3)28-18/h5-9,11,13-15,19-20,31-32H,4,10,12H2,1-3H3,(H,25,28)(H,27,33)/t15-,19-,20-,24?/m1/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343974
PNG
(CHEMBL1779607 | rac-(2R,3R)-2,3-dihydroxy-N-((5-((...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2nccs2)s1 |r|
Show InChI InChI=1S/C25H27N5O4S2/c1-15-28-18-5-2-3-6-19(18)30(15)14-17-9-8-16(36-17)13-27-23(33)21(31)22(32)25(34)29-11-4-7-20(29)24-26-10-12-35-24/h2-3,5-6,8-10,12,20-22,31-32H,4,7,11,13-14H2,1H3,(H,27,33)/t20?,21-,22-/m1/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343960
PNG
((2R,3R)-N-((5-(2-chlorobenzyl)thiophen-2-yl)methyl...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)C(=O)NCc1ccc(Cc2ccccc2Cl)s1 |r|
Show InChI InChI=1S/C26H26Cl2N2O4S/c27-18-7-3-6-17(13-18)22-9-4-12-30(22)26(34)24(32)23(31)25(33)29-15-20-11-10-19(35-20)14-16-5-1-2-8-21(16)28/h1-3,5-8,10-11,13,22-24,31-32H,4,9,12,14-15H2,(H,29,33)/t22-,23-,24-/m1/s1
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MMDB

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9.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
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