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Compile Data Set for Download or QSAR

Found 360 hits from Albert-Ludwigs-University of Freiburg   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calpain 2


(Sus scrofa)
BDBM50074050
PNG
(3-(1-Benzyloxycarbonyl-3-methyl-butylcarbamoyl)-1-...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H43N3O8/c1-7-42-31(40)27-26(28(37)34-25(18-21(2)3)30(39)43-20-23-16-12-9-13-17-23)36(27)29(38)24(19-22-14-10-8-11-15-22)35-32(41)44-33(4,5)6/h8-17,21,24-27H,7,18-20H2,1-6H3,(H,34,37)(H,35,41)/t24-,25-,26+,27+,36?/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition constant for the non time dependent inhibition of calpain 1


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50074050
PNG
(3-(1-Benzyloxycarbonyl-3-methyl-butylcarbamoyl)-1-...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H43N3O8/c1-7-42-31(40)27-26(28(37)34-25(18-21(2)3)30(39)43-20-23-16-12-9-13-17-23)36(27)29(38)24(19-22-14-10-8-11-15-22)35-32(41)44-33(4,5)6/h8-17,21,24-27H,7,18-20H2,1-6H3,(H,34,37)(H,35,41)/t24-,25-,26+,27+,36?/m0/s1
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4.20E+4n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition constant for the non time dependent inhibition of Calpain 2


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50074051
PNG
(3-(1-Benzyloxycarbonyl-3-methyl-butylcarbamoyl)-1-...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H43N3O8/c1-7-42-31(40)27-26(28(37)34-25(18-21(2)3)30(39)43-20-23-16-12-9-13-17-23)36(27)29(38)24(19-22-14-10-8-11-15-22)35-32(41)44-33(4,5)6/h8-17,21,24-27H,7,18-20H2,1-6H3,(H,34,37)(H,35,41)/t24-,25-,26-,27-,36?/m0/s1
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9.30E+4n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition constant for the non time dependent inhibition of cathepsin H


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50074050
PNG
(3-(1-Benzyloxycarbonyl-3-methyl-butylcarbamoyl)-1-...)
Show SMILES CCOC(=O)[C@H]1[C@@H](N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H43N3O8/c1-7-42-31(40)27-26(28(37)34-25(18-21(2)3)30(39)43-20-23-16-12-9-13-17-23)36(27)29(38)24(19-22-14-10-8-11-15-22)35-32(41)44-33(4,5)6/h8-17,21,24-27H,7,18-20H2,1-6H3,(H,34,37)(H,35,41)/t24-,25-,26+,27+,36?/m0/s1
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1.37E+5n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition constant for the non time dependent inhibition of cathepsin H


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50074052
PNG
(1-(2-Benzyloxycarbonylamino-propionyl)-aziridine-2...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C19H24N2O7/c1-4-26-17(23)14-15(18(24)27-5-2)21(14)16(22)12(3)20-19(25)28-11-13-9-7-6-8-10-13/h6-10,12,14-15H,4-5,11H2,1-3H3,(H,20,25)/t12-,14-,15-/m0/s1
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1.60E+5n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition constant for the non time dependent inhibition of Cathepsin H


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50074048
PNG
(1-((S)-2-tert-Butoxycarbonylamino-3-phenyl-propion...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C22H30N2O7/c1-6-29-19(26)16-17(20(27)30-7-2)24(16)18(25)15(13-14-11-9-8-10-12-14)23-21(28)31-22(3,4)5/h8-12,15-17H,6-7,13H2,1-5H3,(H,23,28)/t15-,16-,17-/m0/s1
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2.10E+5n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition constant for the non-time dependent inhibition of Cathepsin H.


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50074049
PNG
(3-((S)-1-Benzyloxycarbonyl-3-methyl-butylcarbamoyl...)
Show SMILES CCOC(=O)C1NC1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H26N2O5/c1-4-25-19(24)16-15(21-16)17(22)20-14(10-12(2)3)18(23)26-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,4,10-11H2,1-3H3,(H,20,22)/t14-,15?,16?/m0/s1
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2.60E+5n/an/an/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition constant for the non time dependent inhibition of cathepsin H


J Med Chem 42: 560-72 (1999)


Article DOI: 10.1021/jm981061z
BindingDB Entry DOI: 10.7270/Q2M907TZ
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 of 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
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128063
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...)
Show SMILES CN(CCCCCCOc1ccc2c(nsc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 2.90n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128060
PNG
(CHEMBL63524 | N-allyl-4-(4-(4-bromobenzoyl)phenoxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H22BrNO2/c1-3-14-23(2)15-4-5-16-25-20-12-8-18(9-13-20)21(24)17-6-10-19(22)11-7-17/h3-13H,1,14-16H2,2H3/b5-4+
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n/an/a 3n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128054
PNG
(Allyl-{6-[1-(4-bromo-phenyl)-isoquinolin-6-yloxy]-...)
Show SMILES CN(CCCCCCOc1ccc2c(nccc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3
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n/an/a 3.5n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128055
PNG
(Allyl-{6-[4-(4-bromo-phenyl)-1H-benzo[d][1,2]oxazi...)
Show SMILES CN(CCCCCCOc1ccc2C(=NOCc2c1)c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H29BrN2O2/c1-3-14-27(2)15-6-4-5-7-16-28-22-12-13-23-20(17-22)18-29-26-24(23)19-8-10-21(25)11-9-19/h3,8-13,17H,1,4-7,14-16,18H2,2H3
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n/an/a 4.10n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128050
PNG
(CHEMBL114259 | CHEMBL416694 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(cc1)C(=O)c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H28BrNO2/c1-3-16-25(2)17-6-4-5-7-18-27-22-14-10-20(11-15-22)23(26)19-8-12-21(24)13-9-19/h3,8-15H,1,4-7,16-18H2,2H3
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n/an/a 5.40n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128065
PNG
(CHEMBL304858 | CHEMBL324162 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)CC=C
Show InChI InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 6.5n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128066
PNG
(CHEMBL66412 | METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-P...)
Show SMILES CN([C@H]1CC[C@@H](CC1)c1ccc(CN2CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
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n/an/a 11.3n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128064
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzo[b]thiophen-6...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(csc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNOS/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 13.5n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using RHKKAc peptide as substrate


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128070
PNG
((4''-{[ALLYL(METHYL)AMINO]METHYL}-1,1''-BIPHENYL-4...)
Show SMILES CN(CC=C)Cc1ccc(cc1)-c1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
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n/an/a 16n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128062
PNG
((4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMI...)
Show SMILES CN(C\C=C\COc1ccc(cc1)C(=O)c1ccc(Br)cc1)C1CC1
Show InChI InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
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n/an/a 18n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128062
PNG
((4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMI...)
Show SMILES CN(C\C=C\COc1ccc(cc1)C(=O)c1ccc(Br)cc1)C1CC1
Show InChI InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
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n/an/a 19n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128058
PNG
(ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6...)
Show SMILES CN(CCCCCCOc1ccc2c(nn(C)c2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
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n/an/a 19.6n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128061
PNG
((4-Bromo-phenyl)-(4-{2-[(cyclopropyl-methyl-amino)...)
Show SMILES CN(C[C@H]1C[C@@H]1COc1ccc(cc1)C(=O)c1ccc(Br)cc1)C1CC1
Show InChI InChI=1S/C22H24BrNO2/c1-24(20-8-9-20)13-17-12-18(17)14-26-21-10-4-16(5-11-21)22(25)15-2-6-19(23)7-3-15/h2-7,10-11,17-18,20H,8-9,12-14H2,1H3/t17-,18-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 23n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128070
PNG
((4''-{[ALLYL(METHYL)AMINO]METHYL}-1,1''-BIPHENYL-4...)
Show SMILES CN(CC=C)Cc1ccc(cc1)-c1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
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n/an/a 29n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128046
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzo[d]isoxazol-6...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(noc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrN2O2/c1-3-12-24(2)13-4-5-14-25-18-10-11-19-20(15-18)26-23-21(19)16-6-8-17(22)9-7-16/h3-11,15H,1,12-14H2,2H3/b5-4+
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n/an/a 29n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128067
PNG
((2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METH...)
Show SMILES CN(CC=C)C\C=C\COc1cc2n(C)nc(-c3ccc(Br)cc3)c2cc1F
Show InChI InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
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n/an/a 29n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128071
PNG
((4-(4-(4,5-dihydrooxazol-2-yl)benzylidene)piperidi...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCC(CC1)=Cc1ccc(cc1)C1=NCCO1
Show InChI InChI=1S/C22H21ClN2O2/c23-20-7-5-19(6-8-20)22(26)25-12-9-17(10-13-25)15-16-1-3-18(4-2-16)21-24-11-14-27-21/h1-8,15H,9-14H2
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n/an/a 36n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128048
PNG
((4-Bromo-phenyl)-{4-[6-(cyclopropyl-methyl-amino)-...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
Show InChI InChI=1S/C23H27BrFNO2/c1-26(19-10-11-19)14-4-2-3-5-15-28-20-12-13-21(22(25)16-20)23(27)17-6-8-18(24)9-7-17/h6-9,12-13,16,19H,2-5,10-11,14-15H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128051
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-1H-indazol-6-yloxy]-h...)
Show SMILES CN(CCCCCCOc1ccc2c(n[nH]c2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H28BrN3O/c1-3-14-27(2)15-6-4-5-7-16-28-20-12-13-21-22(17-20)25-26-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3,(H,25,26)
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n/an/a 39n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128060
PNG
(CHEMBL63524 | N-allyl-4-(4-(4-bromobenzoyl)phenoxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H22BrNO2/c1-3-14-23(2)15-4-5-16-25-20-12-8-18(9-13-20)21(24)17-6-10-19(22)11-7-17/h3-13H,1,14-16H2,2H3/b5-4+
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n/an/a 40n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128057
PNG
(CHEMBL262532 | N-(6-(1-(4-fluorobenzoyl)piperidin-...)
Show SMILES CN(CCCCCCOC1CCN(CC1)C(=O)c1ccc(F)cc1)C1CC1
Show InChI InChI=1S/C22H33FN2O2/c1-24(20-10-11-20)14-4-2-3-5-17-27-21-12-15-25(16-13-21)22(26)18-6-8-19(23)9-7-18/h6-9,20-21H,2-5,10-17H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128046
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzo[d]isoxazol-6...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(noc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H21BrN2O2/c1-3-12-24(2)13-4-5-14-25-18-10-11-19-20(15-18)26-23-21(19)16-6-8-17(22)9-7-16/h3-11,15H,1,12-14H2,2H3/b5-4+
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n/an/a 49n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128069
PNG
((4-Bromo-phenyl)-(4-{2-[(cyclopropyl-methyl-amino)...)
Show SMILES CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
Show InChI InChI=1S/C22H23BrFNO2/c1-25(18-6-7-18)12-15-10-16(15)13-27-19-8-9-20(21(24)11-19)22(26)14-2-4-17(23)5-3-14/h2-5,8-9,11,15-16,18H,6-7,10,12-13H2,1H3/t15-,16-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 53n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128072
PNG
((4-{2-[(Allyl-cyclopropyl-amino)-methyl]-cycloprop...)
Show SMILES Brc1ccc(cc1)C(=O)c1ccc(OC[C@H]2C[C@@H]2CN(CC=C)C2CC2)cc1
Show InChI InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148612
PNG
(CHEMBL3770095)
Show SMILES ONC(=O)c1coc(n1)-c1ccc(Br)cc1
Show InChI InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
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n/an/a 59n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128065
PNG
(CHEMBL304858 | CHEMBL324162 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)CC=C
Show InChI InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 60n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128061
PNG
((4-Bromo-phenyl)-(4-{2-[(cyclopropyl-methyl-amino)...)
Show SMILES CN(C[C@H]1C[C@@H]1COc1ccc(cc1)C(=O)c1ccc(Br)cc1)C1CC1
Show InChI InChI=1S/C22H24BrNO2/c1-24(20-8-9-20)13-17-12-18(17)14-26-21-10-4-16(5-11-21)22(25)15-2-6-19(23)7-3-15/h2-7,10-11,17-18,20H,8-9,12-14H2,1H3/t17-,18-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128059
PNG
(CHEMBL66359 | N-allyl-6-(1-(4-fluorobenzoyl)piperi...)
Show SMILES CN(CCCCCCOC1CCN(CC1)C(=O)c1ccc(F)cc1)CC=C
Show InChI InChI=1S/C22H33FN2O2/c1-3-14-24(2)15-6-4-5-7-18-27-21-12-16-25(17-13-21)22(26)19-8-10-20(23)11-9-19/h3,8-11,21H,1,4-7,12-18H2,2H3
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n/an/a 71n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128068
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isoxazol-6-yl...)
Show SMILES CN(CCCCCCOc1ccc2c(noc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 75n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128064
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzo[b]thiophen-6...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(csc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNOS/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 75n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128045
PNG
(ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-H...)
Show SMILES CN(CCCCCCOc1ccc2c(coc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
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n/an/a 80n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148617
PNG
(CHEMBL3771189)
Show SMILES ONC(=O)c1coc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C10H7ClN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
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n/an/a 81n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148620
PNG
(CHEMBL3769820)
Show SMILES ONC(=O)c1coc(n1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C14H10N2O3/c17-13(16-18)12-8-19-14(15-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,18H,(H,16,17)
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n/an/a 89n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148613
PNG
(CHEMBL3771326)
Show SMILES ONC(=O)c1coc(n1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H12N2O3/c19-15(18-20)14-10-21-16(17-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10,20H,(H,18,19)
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n/an/a 89n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128050
PNG
(CHEMBL114259 | CHEMBL416694 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(cc1)C(=O)c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H28BrNO2/c1-3-16-25(2)17-6-4-5-7-18-27-22-14-10-20(11-15-22)23(26)19-8-12-21(24)13-9-19/h3,8-15H,1,4-7,16-18H2,2H3
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n/an/a 96n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128048
PNG
((4-Bromo-phenyl)-{4-[6-(cyclopropyl-methyl-amino)-...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
Show InChI InChI=1S/C23H27BrFNO2/c1-26(19-10-11-19)14-4-2-3-5-15-28-20-12-13-21(22(25)16-20)23(27)17-6-8-18(24)9-7-17/h6-9,12-13,16,19H,2-5,10-11,14-15H2,1H3
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n/an/a 98n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes


J Med Chem 46: 2083-92 (2003)


Article DOI: 10.1021/jm0211218
BindingDB Entry DOI: 10.7270/Q2VM4BM9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148618
PNG
(CHEMBL3770763)
Show SMILES ONC(=O)c1coc(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C10H7FN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
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n/an/a 110n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50148624
PNG
(CHEMBL3770180)
Show SMILES ONC(=O)c1noc(n1)-c1ccccc1
Show InChI InChI=1S/C9H7N3O3/c13-8(11-14)7-10-9(15-12-7)6-4-2-1-3-5-6/h1-5,14H,(H,11,13)
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n/an/a 112n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 119n/an/an/an/an/an/a



Albert-Ludwigs-University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis


J Med Chem 59: 1545-55 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01493
BindingDB Entry DOI: 10.7270/Q2X350BD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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