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Compile Data Set for Download or QSAR

Found 358 hits with Last Name = 'howell' and Initial = 'kl'   
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
Histone deacetylase


(Homo sapiens (Human))		BDBM50422364
PNG
(TRAPOXIN B)
Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1
Show InChI InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the partially purified HDAC enzyme by 50% obtained from H1299 cell lysate

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50422364
PNG
(TRAPOXIN B)
Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1
Show InChI InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1
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n/an/a<5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50422364
PNG
(TRAPOXIN B)
Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1
Show InChI InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1
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n/an/a<5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
NPC1-like intracellular cholesterol transporter 1


(Homo sapiens (Human))		BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Canis familiaris)		BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474360
PNG
(CHEMBL357231)
Show SMILES ONC(=O)\C=C\c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCOCC2)cc1
Show InChI InChI=1S/C25H29N3O3/c29-25(27-30)10-9-19-5-7-20(8-6-19)18-28(22-12-15-31-16-13-22)14-11-21-17-26-24-4-2-1-3-23(21)24/h1-10,17,22,26,30H,11-16,18H2,(H,27,29)/b10-9+
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n/an/a 10n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474333
PNG
(CHEMBL140013)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccc(F)cc23)cc1
Show InChI InChI=1S/C20H20FN3O2/c21-17-6-7-19-18(11-17)16(13-23-19)9-10-22-12-15-3-1-14(2-4-15)5-8-20(25)24-26/h1-8,11,13,22-23,26H,9-10,12H2,(H,24,25)/b8-5+
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n/an/a 14n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474337
PNG
(CHEMBL141502)
Show SMILES COc1ccc2[nH]cc(CCNCc3ccc(\C=C\C(=O)NO)cc3)c2c1
Show InChI InChI=1S/C21H23N3O3/c1-27-18-7-8-20-19(12-18)17(14-23-20)10-11-22-13-16-4-2-15(3-5-16)6-9-21(25)24-26/h2-9,12,14,22-23,26H,10-11,13H2,1H3,(H,24,25)/b9-6+
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n/an/a 14n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
NPC1-like intracellular cholesterol transporter 1


(Rattus norvegicus)		BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474351
PNG
(CHEMBL140014)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2coc3ccccc23)cc1
Show InChI InChI=1S/C20H20N2O3/c23-20(22-24)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-25-19-4-2-1-3-18(17)19/h1-10,14,21,24H,11-13H2,(H,22,23)/b10-9+
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n/an/a 16n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Macaca mulatta)		BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
NPC1-like intracellular cholesterol transporter 1


(Homo sapiens (Human))		BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474359
PNG
(CHEMBL143255)
Show SMILES ONC(=O)\C=C\c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCCCC2)cc1
Show InChI InChI=1S/C26H31N3O2/c30-26(28-31)15-14-20-10-12-21(13-11-20)19-29(23-6-2-1-3-7-23)17-16-22-18-27-25-9-5-4-8-24(22)25/h4-5,8-15,18,23,27,31H,1-3,6-7,16-17,19H2,(H,28,30)/b15-14+
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n/an/a 20n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474346
PNG
(CHEMBL140566)
Show SMILES CC(NCCc1c[nH]c2ccccc12)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15(17-9-6-16(7-10-17)8-11-21(25)24-26)22-13-12-18-14-23-20-5-3-2-4-19(18)20/h2-11,14-15,22-23,26H,12-13H2,1H3,(H,24,25)/b11-8+
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n/an/a 23n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM323704
PNG
(US10188756, Compound CN107)
Show SMILES Cn1cc(CCNCc2ccc(\C=C\C(=O)NO)cc2)c2ccccc12
Show InChI InChI=1S/C21H23N3O2/c1-24-15-18(19-4-2-3-5-20(19)24)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)23-26/h2-11,15,22,26H,12-14H2,1H3,(H,23,25)/b11-10+
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n/an/a 23n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50134227
PNG
((E)-N-Hydroxy-3-[4-({[2-(1H-indol-3-yl)-ethyl]-iso...)
Show SMILES CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H27N3O2/c1-17(2)26(14-13-20-15-24-22-6-4-3-5-21(20)22)16-19-9-7-18(8-10-19)11-12-23(27)25-28/h3-12,15,17,24,28H,13-14,16H2,1-2H3,(H,25,27)/b12-11+
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n/an/a 23n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474348
PNG
(CHEMBL140088)
Show SMILES CC(Cc1c[nH]c2ccccc12)NCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15(12-18-14-23-20-5-3-2-4-19(18)20)22-13-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,14-15,22-23,26H,12-13H2,1H3,(H,24,25)/b11-10+
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n/an/a 24n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474361
PNG
(CHEMBL348256)
Show SMILES OCCN(CCc1cnc2ccccc2c1)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H25N3O3/c27-14-13-26(12-11-20-15-21-3-1-2-4-22(21)24-16-20)17-19-7-5-18(6-8-19)9-10-23(28)25-29/h1-10,15-16,27,29H,11-14,17H2,(H,25,28)/b10-9+
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n/an/a 24n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))		BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))		BDBM50474338
PNG
(CHEMBL343823)
Show SMILES OC[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O3/c25-14-18(11-17-13-23-20-4-2-1-3-19(17)20)22-12-16-7-5-15(6-8-16)9-10-21(26)24-27/h1-10,13,18,22-23,25,27H,11-12,14H2,(H,24,26)/b10-9+/t18-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Macaca mulatta)		BDBM50240720
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474353
PNG
(CHEMBL141087)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)cc1
Show InChI InChI=1S/C27H27N3O3/c31-27(30-32)13-10-20-6-8-21(9-7-20)17-28-15-14-23-18-29-26-12-11-24(16-25(23)26)33-19-22-4-2-1-3-5-22/h1-13,16,18,28-29,32H,14-15,17,19H2,(H,30,31)/b13-10+
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n/an/a 30n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474357
PNG
(CHEMBL343068)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C19H20N2O4/c22-19(21-23)8-6-14-1-3-16(4-2-14)12-20-10-9-15-5-7-17-18(11-15)25-13-24-17/h1-8,11,20,23H,9-10,12-13H2,(H,21,22)/b8-6+
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n/an/a 30n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 32n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474362
PNG
(CHEMBL143283)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCCCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C22H25N3O2/c26-22(25-27)13-12-17-8-10-18(11-9-17)15-23-14-4-3-5-19-16-24-21-7-2-1-6-20(19)21/h1-2,6-13,16,23-24,27H,3-5,14-15H2,(H,25,26)/b13-12+
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n/an/a 37n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474334
PNG
(CHEMBL142931)
Show SMILES Cc1nc2ccccc2n1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C20H22N4O2/c1-15-22-18-4-2-3-5-19(18)24(15)13-12-21-14-17-8-6-16(7-9-17)10-11-20(25)23-26/h2-11,21,26H,12-14H2,1H3,(H,23,25)/b11-10+
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n/an/a 38n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474364
PNG
(CHEMBL358059)
Show SMILES OC[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O3/c25-14-18(11-17-13-23-20-4-2-1-3-19(17)20)22-12-16-7-5-15(6-8-16)9-10-21(26)24-27/h1-10,13,18,22-23,25,27H,11-12,14H2,(H,24,26)/b10-9+/t18-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474355
PNG
(CHEMBL142120)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C20H21N3O2/c24-20(23-25)10-9-15-5-7-16(8-6-15)14-21-12-11-18-13-17-3-1-2-4-19(17)22-18/h1-10,13,21-22,25H,11-12,14H2,(H,23,24)/b10-9+
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n/an/a 46n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50082665
PNG
(4-(dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)...)
Show SMILES CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))		BDBM50474347
PNG
(CHEMBL335812)
Show SMILES ONC(=O)\C=C\c1ccc(CNCc2cc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C19H19N3O2/c23-19(22-24)10-9-14-5-7-15(8-6-14)12-20-13-17-11-16-3-1-2-4-18(16)21-17/h1-11,20-21,24H,12-13H2,(H,22,23)/b10-9+
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n/an/a 51n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474363
PNG
(CHEMBL343091)
Show SMILES OCC(CO)N(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H27N3O4/c27-15-20(16-28)26(12-11-19-13-24-22-4-2-1-3-21(19)22)14-18-7-5-17(6-8-18)9-10-23(29)25-30/h1-10,13,20,24,27-28,30H,11-12,14-16H2,(H,25,29)/b10-9+
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n/an/a 52n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474358
PNG
(CHEMBL139836)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C21H23N3O2/c25-21(24-26)12-11-16-7-9-17(10-8-16)14-22-13-3-4-18-15-23-20-6-2-1-5-19(18)20/h1-2,5-12,15,22-23,26H,3-4,13-14H2,(H,24,25)/b12-11+
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n/an/a 53n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474344
PNG
(CHEMBL140811)
Show SMILES ONC(=O)\C=C\c1ccc(CN2CCC(CC2)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C23H25N3O2/c27-23(25-28)10-9-17-5-7-18(8-6-17)16-26-13-11-19(12-14-26)21-15-24-22-4-2-1-3-20(21)22/h1-10,15,19,24,28H,11-14,16H2,(H,25,27)/b10-9+
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n/an/a 53n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474354
PNG
(CHEMBL140530)
Show SMILES ONC(=O)\C=C\c1ccc(CNCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O2/c23-19(22-24)10-9-14-5-7-15(8-6-14)11-20-12-16-13-21-18-4-2-1-3-17(16)18/h1-10,13,20-21,24H,11-12H2,(H,22,23)/b10-9+
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n/an/a 59n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50313959
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C28H27N3O2/c32-27(25-7-4-17-29-19-25)20-30-18-16-21-8-14-26(15-9-21)31-28(33)24-12-10-23(11-13-24)22-5-2-1-3-6-22/h1-15,17,19,27,30,32H,16,18,20H2,(H,31,33)/t27-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter

Bioorg Med Chem Lett 20: 1895-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.130
BindingDB Entry DOI: 10.7270/Q2639QPK
More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Canis familiaris)		BDBM50240720
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...

Bioorg Med Chem Lett 19: 2965-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.031
BindingDB Entry DOI: 10.7270/Q2T153JQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50134232
PNG
((E)-N-Hydroxy-3-(4-{[2-(1H-indol-3-yl)-ethylamino]...)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C20H21N3O2/c24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19/h1-10,14,21-22,25H,11-13H2,(H,23,24)/b10-9+
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n/an/a 63n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474340
PNG
(CHEMBL341601)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCn2c3ccccc3c3ccccc23)cc1
Show InChI InChI=1S/C24H23N3O2/c28-24(26-29)14-13-18-9-11-19(12-10-18)17-25-15-16-27-22-7-3-1-5-20(22)21-6-2-4-8-23(21)27/h1-14,25,29H,15-17H2,(H,26,28)/b14-13+
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n/an/a 66n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474343
PNG
(CHEMBL139663)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnc3ccccc3c2)cc1
Show InChI InChI=1S/C21H21N3O2/c25-21(24-26)10-9-16-5-7-17(8-6-16)14-22-12-11-18-13-19-3-1-2-4-20(19)23-15-18/h1-10,13,15,22,26H,11-12,14H2,(H,24,25)/b10-9+
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n/an/a 67n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474349
PNG
(CHEMBL140899)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCOc2ccccc2)cc1
Show InChI InChI=1S/C18H20N2O3/c21-18(20-22)11-10-15-6-8-16(9-7-15)14-19-12-13-23-17-4-2-1-3-5-17/h1-11,19,22H,12-14H2,(H,20,21)/b11-10+
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n/an/a 69n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474341
PNG
(CHEMBL140900)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCCn2c3ccccc3c3ccccc23)cc1
Show InChI InChI=1S/C25H25N3O2/c29-25(27-30)15-14-19-10-12-20(13-11-19)18-26-16-5-17-28-23-8-3-1-6-21(23)22-7-2-4-9-24(22)28/h1-4,6-15,26,30H,5,16-18H2,(H,27,29)/b15-14+
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n/an/a 79n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474339
PNG
(CHEMBL141236)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cn(CC3CC3)c3ccccc23)cc1
Show InChI InChI=1S/C24H27N3O2/c28-24(26-29)12-11-18-5-7-19(8-6-18)15-25-14-13-21-17-27(16-20-9-10-20)23-4-2-1-3-22(21)23/h1-8,11-12,17,20,25,29H,9-10,13-16H2,(H,26,28)/b12-11+
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n/an/a 84n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474352
PNG
(CHEMBL421934)
Show SMILES ONC(=O)\C=C\c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H27N3O2/c31-27(29-32)15-14-21-10-12-23(13-11-21)20-30(19-22-6-2-1-3-7-22)17-16-24-18-28-26-9-5-4-8-25(24)26/h1-15,18,28,32H,16-17,19-20H2,(H,29,31)/b15-14+
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n/an/a 85n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the partially purified HDAC enzyme by 50% obtained from H1299 cell lysate

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50313973
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NC(=O)c2ccc(CCc3ccccc3)cc2)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C30H31N3O2/c34-29(27-7-4-19-31-21-27)22-32-20-18-25-12-16-28(17-13-25)33-30(35)26-14-10-24(11-15-26)9-8-23-5-2-1-3-6-23/h1-7,10-17,19,21,29,32,34H,8-9,18,20,22H2,(H,33,35)/t29-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter

Bioorg Med Chem Lett 20: 1895-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.130
BindingDB Entry DOI: 10.7270/Q2639QPK
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474332
PNG
(CHEMBL140505)
Show SMILES COc1ccccc1NCCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C19H23N3O3/c1-25-18-5-3-2-4-17(18)21-13-12-20-14-16-8-6-15(7-9-16)10-11-19(23)22-24/h2-11,20-21,24H,12-14H2,1H3,(H,22,23)/b11-10+
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n/an/a 111n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50474356
PNG
(CHEMBL336674)
Show SMILES ONC(=O)\C=C\c1ccc(CN2CCc3c(C2)[nH]c2ccccc32)cc1
Show InChI InChI=1S/C21H21N3O2/c25-21(23-26)10-9-15-5-7-16(8-6-15)13-24-12-11-18-17-3-1-2-4-19(17)22-20(18)14-24/h1-10,22,26H,11-14H2,(H,23,25)/b10-9+
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n/an/a 118n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates

J Med Chem 46: 4609-24 (2003)


Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50082657
PNG
(4-Dimethylamino-N-(7-hydroxycarbamoyl-heptyl)-benz...)
Show SMILES CN(C)c1ccc(cc1)C(=O)NCCCCCCCC(=O)NO
Show InChI InChI=1S/C17H27N3O3/c1-20(2)15-11-9-14(10-12-15)17(22)18-13-7-5-3-4-6-8-16(21)19-23/h9-12,23H,3-8,13H2,1-2H3,(H,18,22)(H,19,21)
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n/an/a 145n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50473978
PNG
(CHEMBL167455)
Show SMILES ONC(=O)CCCCCNC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C13H18N2O4/c16-11-7-5-10(6-8-11)13(18)14-9-3-1-2-4-12(17)15-19/h5-8,16,19H,1-4,9H2,(H,14,18)(H,15,17)
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n/an/a 149n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%

J Med Chem 45: 753-7 (2002)


Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5
More data for this
Ligand-Target Pair
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