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Compile Data Set for Download or QSAR

Found 886 hits with Last Name = 'gerhardt' and Initial = 's'   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50337733
PNG
(CHEMBL1683444 | N-((2S,4S)-1-(4-(2,4-dichlorobenzy...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(CC1)OCc1ccc(Cl)cc1Cl)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C22H27Cl2FN4O5S/c1-15(22-26-10-18(25)11-27-22)8-19(29(31)14-30)13-35(32,33)28-6-4-20(5-7-28)34-12-16-2-3-17(23)9-21(16)24/h2-3,9-11,14-15,19-20,31H,4-8,12-13H2,1H3/t15-,19-/s2
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337721
PNG
(CHEMBL1683454 | N-((2S,4S)-1-(4-(4-fluoro-2-methyl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H34F2N4O4S/c1-18-12-22(26)7-6-21(18)5-4-20-8-10-30(11-9-20)36(34,35)16-25(3,31(33)17-32)13-19(2)24-28-14-23(27)15-29-24/h6-7,12,14-15,17,19-20,33H,4-5,8-11,13,16H2,1-3H3/t19-,25-/s2
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n/an/a 0.180n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337722
PNG
(CHEMBL1683460 | N-((2S,4S)-1-(4-(2-(3,5-dimethylis...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2c(C)nsc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C23H34FN5O4S2/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/s2
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n/an/a 0.260n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337723
PNG
(CHEMBL1683450 | N-((2S,4S)-1-(4-(4-chloro-2-methyl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(Cl)cc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H34ClFN4O4S/c1-18-12-22(26)7-6-21(18)5-4-20-8-10-30(11-9-20)36(34,35)16-25(3,31(33)17-32)13-19(2)24-28-14-23(27)15-29-24/h6-7,12,14-15,17,19-20,33H,4-5,8-11,13,16H2,1-3H3/t19-,25-/s2
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n/an/a 0.360n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337724
PNG
(CHEMBL1683458 | N-((2S,4S)-1-(4-(2-(2,5-dimethylpy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)ncc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H36FN5O4S/c1-18(24-28-14-23(26)15-29-24)12-25(4,31(33)17-32)16-36(34,35)30-9-7-21(8-10-30)5-6-22-11-20(3)27-13-19(22)2/h11,13-15,17-18,21,33H,5-10,12,16H2,1-4H3/t18-,25-/s2
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n/an/a 0.430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337726
PNG
(CHEMBL1683451 | N-((2S,4S)-1-(4-(2-bromo-4-fluorop...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C24H31BrF2N4O4S/c1-17(23-28-13-21(27)14-29-23)12-24(2,31(33)16-32)15-36(34,35)30-9-7-18(8-10-30)3-4-19-5-6-20(26)11-22(19)25/h5-6,11,13-14,16-18,33H,3-4,7-10,12,15H2,1-2H3/t17-,24-/s2
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n/an/a 0.480n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337727
PNG
(CHEMBL1683457 | N-((2S,4S)-1-(4-(2,5-dimethylphene...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)ccc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C26H37FN4O4S/c1-19-5-6-20(2)23(13-19)8-7-22-9-11-30(12-10-22)36(34,35)17-26(4,31(33)18-32)14-21(3)25-28-15-24(27)16-29-25/h5-6,13,15-16,18,21-22,33H,7-12,14,17H2,1-4H3/t21-,26-/s2
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n/an/a 0.480n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337725
PNG
(CHEMBL1683449 | N-((2S,4S)-1-(4-(2-chloro-4-(trifl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2Cl)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H31ClF4N4O4S/c1-17(23-31-13-21(27)14-32-23)12-24(2,34(36)16-35)15-39(37,38)33-9-7-18(8-10-33)3-4-19-5-6-20(11-22(19)26)25(28,29)30/h5-6,11,13-14,16-18,36H,3-4,7-10,12,15H2,1-2H3/t17-,24-/s2
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n/an/a 0.480n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337736
PNG
(CHEMBL1683455 | N-((2S,4S)-4-(5-fluoropyrimidin-2-...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2C)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C26H34F4N4O4S/c1-18-12-22(26(28,29)30)7-6-21(18)5-4-20-8-10-33(11-9-20)39(37,38)16-25(3,34(36)17-35)13-19(2)24-31-14-23(27)15-32-24/h6-7,12,14-15,17,19-20,36H,4-5,8-11,13,16H2,1-3H3/t19-,25-/s2
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n/an/a 0.490n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337731
PNG
(CHEMBL1683453 | N-((2S,4S)-1-(4-(4-fluoro-2-(trifl...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H31F5N4O4S/c1-17(23-31-13-21(27)14-32-23)12-24(2,34(36)16-35)15-39(37,38)33-9-7-18(8-10-33)3-4-19-5-6-20(26)11-22(19)25(28,29)30/h5-6,11,13-14,16-18,36H,3-4,7-10,12,15H2,1-2H3/t17-,24-/s2
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n/an/a 0.520n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337734
PNG
(CHEMBL1683464 | N-((2S,4S)-1-(4-(2-chloro-4-(methy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2Cl)S(C)(=O)=O)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H34ClFN4O6S2/c1-18(24-28-14-21(27)15-29-24)13-25(2,31(33)17-32)16-39(36,37)30-10-8-19(9-11-30)4-5-20-6-7-22(12-23(20)26)38(3,34)35/h6-7,12,14-15,17-19,33H,4-5,8-11,13,16H2,1-3H3/t18-,25-/s2
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n/an/a 0.570n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337739
PNG
(CHEMBL1683461 | N-((2S,4S)-1-(4-(2-(4,6-dimethylpy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cnc(C)cc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H36FN5O4S/c1-18-11-20(3)27-13-22(18)6-5-21-7-9-30(10-8-21)36(34,35)16-25(4,31(33)17-32)12-19(2)24-28-14-23(26)15-29-24/h11,13-15,17,19,21,33H,5-10,12,16H2,1-4H3/t19-,25-/s2
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n/an/a 0.680n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337735
PNG
(CHEMBL1615187 | N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2c(C)noc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/s2
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337743
PNG
(CHEMBL1683456 | N-((2S,4S)-1-(4-(2-cyclopropyl-4-(...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(cc2C2CC2)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C28H36F4N4O4S/c1-19(26-33-15-24(29)16-34-26)14-27(2,36(38)18-37)17-41(39,40)35-11-9-20(10-12-35)3-4-21-7-8-23(28(30,31)32)13-25(21)22-5-6-22/h7-8,13,15-16,18-20,22,38H,3-6,9-12,14,17H2,1-2H3/t19-,27-/s2
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n/an/a 0.940n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337733
PNG
(CHEMBL1683444 | N-((2S,4S)-1-(4-(2,4-dichlorobenzy...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(CC1)OCc1ccc(Cl)cc1Cl)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C22H27Cl2FN4O5S/c1-15(22-26-10-18(25)11-27-22)8-19(29(31)14-30)13-35(32,33)28-6-4-20(5-7-28)34-12-16-2-3-17(23)9-21(16)24/h2-3,9-11,14-15,19-20,31H,4-8,12-13H2,1H3/t15-,19-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50148829
PNG
(CHEMBL3769432)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O)[C@@H](C)O)C(N)=O)[C@@H](C)O
Show InChI InChI=1/C90H122F3N27O23S/c1-44(2)70-84(140)110-57(9-5-6-28-102-87(143)90(91,92)93)74(130)108-58(10-7-29-103-88(96)97)75(131)109-59(11-8-30-104-89(98)99)76(132)119-71(45(3)121)86(142)116-66(37-68(94)127)81(137)112-61(32-48-14-22-54(124)23-15-48)78(134)111-62(33-49-16-24-55(125)25-17-49)80(136)117-67(73(95)129)40-144-41-69(128)107-60(31-47-12-20-53(123)21-13-47)77(133)113-65(36-52-39-101-43-106-52)83(139)120-72(46(4)122)85(141)115-63(34-50-18-26-56(126)27-19-50)79(135)114-64(82(138)118-70)35-51-38-100-42-105-51/h12-27,38-39,42-46,57-67,70-72,121-126H,5-11,28-37,40-41H2,1-4H3,(H2,94,127)(H2,95,129)(H,100,105)(H,101,106)(H,102,143)(H,107,128)(H,108,130)(H,109,131)(H,110,140)(H,111,134)(H,112,137)(H,113,133)(H,114,135)(H,115,141)(H,116,142)(H,117,136)(H,118,138)(H,119,132)(H,120,139)(H4,96,97,103)(H4,98,99,104)/t45-,46-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,70+,71+,72+/s2
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n/an/a 1n/an/an/an/an/an/a



Albert-Ludwigs-University Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human SIRT2


J Med Chem 59: 1599-612 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01517
BindingDB Entry DOI: 10.7270/Q2HX1FH2
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337744
PNG
(CHEMBL1683447 | N-((2S,4S)-1-(4-(2,4-dichlorophene...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C24H31Cl2FN4O4S/c1-17(23-28-13-21(27)14-29-23)12-24(2,31(33)16-32)15-36(34,35)30-9-7-18(8-10-30)3-4-19-5-6-20(25)11-22(19)26/h5-6,11,13-14,16-18,33H,3-4,7-10,12,15H2,1-2H3/t17-,24-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414644
PNG
(CHEMBL555122)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CCN)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1/C24H30N8O3/c1-24(2,3)19-14-18(32(4)31-19)22(34)28-17(21(33)27-11-10-26)13-15-6-5-7-16(12-15)23-30-29-20(35-23)8-9-25/h5-7,12,14,17H,8-9,11,13,25H2,1-4H3,(H,27,33)(H,28,34)
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n/an/a 1.26n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337730
PNG
(CHEMBL1683443 | N-((2S,4S)-1-(4-(4-fluorophenyl)pi...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(CC1)c1ccc(F)cc1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C20H25F2N5O4S/c1-15(20-23-11-17(22)12-24-20)10-19(27(29)14-28)13-32(30,31)26-8-6-25(7-9-26)18-4-2-16(21)3-5-18/h2-5,11-12,14-15,19,29H,6-10,13H2,1H3/t15-,19-/s2
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n/an/a 1.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50337730
PNG
(CHEMBL1683443 | N-((2S,4S)-1-(4-(4-fluorophenyl)pi...)
Show SMILES C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(CC1)c1ccc(F)cc1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C20H25F2N5O4S/c1-15(20-23-11-17(22)12-24-20)10-19(27(29)14-28)13-32(30,31)26-8-6-25(7-9-26)18-4-2-16(21)3-5-18/h2-5,11-12,14-15,19,29H,6-10,13H2,1H3/t15-,19-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337737
PNG
(CHEMBL1683459 | N-((2S,4S)-1-(4-(2-(2,5-dimethylpy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)cnc2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H36FN5O4S/c1-18-11-22(20(3)27-13-18)6-5-21-7-9-30(10-8-21)36(34,35)16-25(4,31(33)17-32)12-19(2)24-28-14-23(26)15-29-24/h11,13-15,17,19,21,33H,5-10,12,16H2,1-4H3/t19-,25-/s2
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n/an/a 1.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399335
PNG
(CHEMBL2177609)
Show SMILES CC(C)(C)c1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human adipocytes assessed as cortisone to cortisol conversion by scintillation counting method


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1
Show InChI InChI=1/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human adipocytes assessed as cortisone to cortisol conversion by scintillation counting method


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin V


(Homo sapiens (Human))
BDBM50414641
PNG
(CHEMBL554065)
Show SMILES COCc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414643
PNG
(CHEMBL557455)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CN)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-7,10,12,16H,9,11,13,25H2,1-4H3,(H,26,32)(H,27,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1
Show InChI InChI=1/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human isolated adipocytes using [3H]cortisone as substrate after 6 hrs by flow scintillation analysis


J Med Chem 55: 5951-64 (2012)


Article DOI: 10.1021/jm300592r
BindingDB Entry DOI: 10.7270/Q24F1RTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337740
PNG
(CHEMBL1683463 | N-((2S,4S)-4-(5-fluoropyrimidin-2-...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(cc2C)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C25H33F4N5O4S/c1-17-10-20(25(27,28)29)12-30-22(17)5-4-19-6-8-33(9-7-19)39(37,38)15-24(3,34(36)16-35)11-18(2)23-31-13-21(26)14-32-23/h10,12-14,16,18-19,36H,4-9,11,15H2,1-3H3/t18-,24-/s2
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n/an/a 2.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50414636
PNG
(CHEMBL559880)
Show SMILES O=C(NCC#N)C(Cc1cccc(c1)-c1nncs1)NC(=O)c1ccccc1
Show InChI InChI=1/C20H17N5O2S/c21-9-10-22-19(27)17(24-18(26)15-6-2-1-3-7-15)12-14-5-4-8-16(11-14)20-25-23-13-28-20/h1-8,11,13,17H,10,12H2,(H,22,27)(H,24,26)
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n/an/a 2.51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337732
PNG
(CHEMBL1683452 | N-((2S,4S)-1-(4-(2-chloro-5-fluoro...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C24H31ClF2N4O4S/c1-17(23-28-13-21(27)14-29-23)12-24(2,31(33)16-32)15-36(34,35)30-9-7-18(8-10-30)3-4-19-11-20(26)5-6-22(19)25/h5-6,11,13-14,16-18,33H,3-4,7-10,12,15H2,1-2H3/t17-,24-/s2
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399353
PNG
(CHEMBL2177615)
Show SMILES CCCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C24H29N3O3S/c1-2-7-31-23-20(13-25-27(23)19-5-3-16(4-6-19)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-6,13-15,17-18,21H,2,7-12H2,1H3,(H,26,28)(H,29,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM50414640
PNG
(CHEMBL562844)
Show SMILES Cc1nnc(s1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1/C23H27N7O2S/c1-14-27-28-22(33-14)16-8-6-7-15(11-16)12-17(20(31)25-10-9-24)26-21(32)18-13-19(23(2,3)4)29-30(18)5/h6-8,11,13,17H,10,12H2,1-5H3,(H,25,31)(H,26,32)
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n/an/a 3.16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337729
PNG
(CHEMBL1615186 | N-((2S,4S)-1-(4-(2,4-dichlorobenzy...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc1ccc(Cl)cc1Cl)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C23H29Cl2FN4O5S/c1-16(22-27-11-19(26)12-28-22)10-23(2,30(32)15-31)14-36(33,34)29-7-5-20(6-8-29)35-13-17-3-4-18(24)9-21(17)25/h3-4,9,11-12,15-16,20,32H,5-8,10,13-14H2,1-2H3/t16-,23-/s2
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337745
PNG
(CHEMBL1683446 | N-((2S,4S)-1-(4-(2,4-dichlorophene...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C23H30Cl2FN5O4S/c1-17(22-27-13-20(26)14-28-22)12-23(2,31(33)16-32)15-36(34,35)30-9-7-29(8-10-30)6-5-18-3-4-19(24)11-21(18)25/h3-4,11,13-14,16-17,33H,5-10,12,15H2,1-2H3/t17-,23-/s2
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n/an/a 3.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414641
PNG
(CHEMBL554065)
Show SMILES COCc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)
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n/an/a 3.98n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399348
PNG
(CHEMBL2177620)
Show SMILES CCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C23H27N3O3S/c1-2-30-22-19(12-24-26(22)18-5-3-15(4-6-18)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-6,12-14,16-17,20H,2,7-11H2,1H3,(H,25,27)(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337741
PNG
(CHEMBL1683462 | N-((2S,4S)-1-(4-(2-(3-chloro-5-(tr...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(cc2Cl)C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C24H30ClF4N5O4S/c1-16(22-31-12-19(26)13-32-22)10-23(2,34(36)15-35)14-39(37,38)33-7-5-17(6-8-33)3-4-21-20(25)9-18(11-30-21)24(27,28)29/h9,11-13,15-17,36H,3-8,10,14H2,1-2H3/t16-,23-/s2
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n/an/a 4.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 4.68n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human wh...


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399346
PNG
(CHEMBL2180883)
Show SMILES OC(=O)c1ccc(cc1)-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1SC1CCCC1
Show InChI InChI=1S/C26H31N3O3S/c30-24(28-23-18-10-15-9-16(12-18)13-19(23)11-15)22-14-27-29(25(22)33-21-3-1-2-4-21)20-7-5-17(6-8-20)26(31)32/h5-8,14-16,18-19,21,23H,1-4,9-13H2,(H,28,30)(H,31,32)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399351
PNG
(CHEMBL2177617)
Show SMILES CCCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)OC
Show InChI InChI=1/C25H31N3O4S/c1-3-8-33-23-20(14-26-28(23)19-6-4-16(5-7-19)24(30)31)22(29)27-21-17-9-15-10-18(21)13-25(11-15,12-17)32-2/h4-7,14-15,17-18,21H,3,8-13H2,1-2H3,(H,27,29)(H,30,31)/t15?,17?,18?,21-,25-
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414639
PNG
(CHEMBL550872)
Show SMILES Cc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1/C23H27N7O3/c1-14-27-28-22(33-14)16-8-6-7-15(11-16)12-17(20(31)25-10-9-24)26-21(32)18-13-19(23(2,3)4)29-30(18)5/h6-8,11,13,17H,10,12H2,1-5H3,(H,25,31)(H,26,32)
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n/an/a 5.01n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414638
PNG
(CHEMBL549378)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nncs1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1/C22H25N7O2S/c1-22(2,3)18-12-17(29(4)28-18)20(31)26-16(19(30)24-9-8-23)11-14-6-5-7-15(10-14)21-27-25-13-32-21/h5-7,10,12-13,16H,9,11H2,1-4H3,(H,24,30)(H,26,31)
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n/an/a 5.01n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50337742
PNG
(CHEMBL1683465 | N-((2S,4S)-1-(4-(2-(1,3-dimethyl-1...)
Show SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(C)nn2C)CC1)N(O)C=O)c1ncc(F)cn1
Show InChI InChI=1/C23H35FN6O4S/c1-17(22-25-13-20(24)14-26-22)12-23(3,30(32)16-31)15-35(33,34)29-9-7-19(8-10-29)5-6-21-11-18(2)27-28(21)4/h11,13-14,16-17,19,32H,5-10,12,15H2,1-4H3/t17-,23-/s2
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs


Bioorg Med Chem Lett 21: 1376-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.036
BindingDB Entry DOI: 10.7270/Q2DV1K5M
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399336
PNG
(CHEMBL2177608)
Show SMILES CC1(CC1)c1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C25H29N3O3/c1-25(6-7-25)22-20(13-26-28(22)19-4-2-16(3-5-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h2-5,13-15,17-18,21H,6-12H2,1H3,(H,27,29)(H,30,31)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50399352
PNG
(CHEMBL2177616)
Show SMILES CCCSc1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1/C24H29N3O4S/c1-2-7-32-22-19(13-25-27(22)18-5-3-15(4-6-18)23(29)30)21(28)26-20-16-8-14-9-17(20)12-24(31,10-14)11-16/h3-6,13-14,16-17,20,31H,2,7-12H2,1H3,(H,26,28)(H,29,30)/t14?,16?,17?,20-,24-
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM50414639
PNG
(CHEMBL550872)
Show SMILES Cc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1/C23H27N7O3/c1-14-27-28-22(33-14)16-8-6-7-15(11-16)12-17(20(31)25-10-9-24)26-21(32)18-13-19(23(2,3)4)29-30(18)5/h6-8,11,13,17H,10,12H2,1-5H3,(H,25,31)(H,26,32)
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n/an/a 6.31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin V


(Homo sapiens (Human))
BDBM50414638
PNG
(CHEMBL549378)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nncs1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1/C22H25N7O2S/c1-22(2,3)18-12-17(29(4)28-18)20(31)26-16(19(30)24-9-8-23)11-14-6-5-7-15(10-14)21-27-25-13-32-21/h5-7,10,12-13,16H,9,11H2,1-4H3,(H,24,30)(H,26,31)
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n/an/a 6.31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50414642
PNG
(CHEMBL549791)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CO)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1/C23H27N7O4/c1-23(2,3)18-12-17(30(4)29-18)21(33)26-16(20(32)25-9-8-24)11-14-6-5-7-15(10-14)22-28-27-19(13-31)34-22/h5-7,10,12,16,31H,9,11,13H2,1-4H3,(H,25,32)(H,26,33)
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n/an/a 6.31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 6.61n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50384389
PNG
(CHEMBL2031461)
Show SMILES CN1CCN(CC1)c1ccc2ncn(-c3cc(ccc3C)C(=O)Nc3ccon3)c(=O)c2c1
Show InChI InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
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n/an/a 6.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 22: 3879-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.116
BindingDB Entry DOI: 10.7270/Q2VH5PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50392216
PNG
(CHEMBL2153191 | US8673938, 7)
Show SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1
Show InChI InChI=1/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/s2
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay


J Med Chem 55: 10136-47 (2012)


Article DOI: 10.1021/jm301252n
BindingDB Entry DOI: 10.7270/Q2WM1FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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