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Compile Data Set for Download or QSAR

Found 381 hits with Last Name = 'muñoz-sanjuán' and Initial = 'i'   
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 4


(Homo sapiens (Human))
BDBM293880
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-3-(5- fluoropyrid...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cncc(F)c1)C(=O)NO |r,c:12|
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n/an/a 10n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293916
PNG
((S)-1-(3,4-Difluoro-2- methylphenyl)-N- hydroxy-3-...)
Show SMILES Cc1c(F)c(F)ccc1[C@@]1(CCC(=C1)c1ccc2cnn(C)c2c1)C(=O)NO |r,c:13|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293895
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(imi...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccn2ccnc2c1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293899
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(6- ...)
Show SMILES Cc1ccc(cn1)C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:8|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293900
PNG
((S)-3-(5-Chloro-6- methylpyridin-3-yl)-1-(3- fluor...)
Show SMILES Cc1ncc(cc1Cl)C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:9|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293911
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(2- ...)
Show SMILES Cc1ncccc1C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:8|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293912
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(1-m...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc2cnn(C)c2c1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293914
PNG
((S)-3-(Benzo[d]thiazol-5- yl)-1-(3-fluoro-2- methy...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc2scnc2c1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293916
PNG
((S)-1-(3,4-Difluoro-2- methylphenyl)-N- hydroxy-3-...)
Show SMILES Cc1c(F)c(F)ccc1[C@@]1(CCC(=C1)c1ccc2cnn(C)c2c1)C(=O)NO |r,c:13|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293880
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-3-(5- fluoropyrid...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cncc(F)c1)C(=O)NO |r,c:12|
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n/an/a 10n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293886
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(qui...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc2nccnc2c1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293895
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(imi...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccn2ccnc2c1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293899
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(6- ...)
Show SMILES Cc1ccc(cn1)C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:8|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293900
PNG
((S)-3-(5-Chloro-6- methylpyridin-3-yl)-1-(3- fluor...)
Show SMILES Cc1ncc(cc1Cl)C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:9|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293911
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(2- ...)
Show SMILES Cc1ncccc1C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:8|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293912
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(1-m...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc2cnn(C)c2c1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293914
PNG
((S)-3-(Benzo[d]thiazol-5- yl)-1-(3-fluoro-2- methy...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc2scnc2c1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293886
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(qui...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc2nccnc2c1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272075
PNG
((S)-1-(2,6-Difluorophenyl)-5-(3-fluoro-2- methylph...)
Show SMILES Cc1c(F)cccc1[C@@]1(Cc2cnn(c2C1)-c1c(F)cccc1F)C(=O)NO |r,wU:8.27,(-1.7,-2.72,;-.37,-3.49,;-.37,-5.03,;-1.7,-5.8,;.96,-5.8,;2.3,-5.03,;2.3,-3.49,;.96,-2.72,;.96,-1.18,;-.28,-2.09,;-1.53,-1.18,;-3.07,-1.18,;-3.54,.28,;-2.3,1.18,;-1.05,.28,;.49,.28,;-2.3,2.72,;-3.63,3.49,;-4.97,2.72,;-3.63,5.03,;-2.3,5.8,;-.96,5.03,;-.96,3.49,;.37,2.72,;2.3,-.41,;2.3,1.13,;3.63,-1.18,;4.97,-.41,)|
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n/an/a 12n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50355109
PNG
(CHEMBL1835209)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C23H37N5O10/c1-9(2)17(25-12(6)29)22(36)26-13(7-15(30)31)20(34)28-18(10(3)4)21(35)24-11(5)19(33)27-14-8-16(32)38-23(14)37/h9-11,13-14,17-18,23,37H,7-8H2,1-6H3,(H,24,35)(H,25,29)(H,26,36)(H,27,33)(H,28,34)(H,30,31)/t11-,13-,14-,17-,18-,23?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272078
PNG
((S)-1-(2-Chloro-6-fluorophenyl)-5-(3-fluoro-2- met...)
Show SMILES Cc1c(F)cccc1[C@@]1(Cc2cnn(c2C1)-c1c(F)cccc1Cl)C(=O)NO |r,wD:8.8,(-.17,-3.49,;1.37,-3.49,;2.14,-4.83,;1.37,-6.16,;3.68,-4.83,;4.45,-3.49,;3.68,-2.16,;2.14,-2.16,;1.37,-.83,;.12,-1.73,;-1.13,-.83,;-2.67,-.83,;-3.14,.64,;-1.9,1.54,;-.65,.64,;.89,.64,;-1.9,3.08,;-.56,3.85,;.77,3.08,;-.56,5.39,;-1.9,6.16,;-3.23,5.39,;-3.23,3.85,;-4.56,3.08,;2.77,-.2,;4.02,-1.11,;2.93,1.33,;4.56,2.27,)|
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n/an/a 15n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272071
PNG
((S)-1-(2-Chlorophenyl)-5-(3-fluoro-2-methylphenyl)...)
Show SMILES Cc1c(F)cccc1[C@@]1(Cc2cnn(c2C1)-c1ccccc1Cl)C(=O)NO |r|
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n/an/a 15n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272074
PNG
((S)-1-(3-Chloro-2-fluorophenyl)-5-(3-fluoro-2- met...)
Show SMILES Cc1c(F)cccc1[C@@]1(Cc2cnn(c2C1)-c1cccc(Cl)c1F)C(=O)NO |r|
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n/an/a 17n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272067
PNG
((S)-5-(3-Fluoro-2-methylphenyl)-l-(2-fluorophenyl)...)
Show SMILES Cc1c(F)cccc1[C@@]1(Cc2cnn(c2C1)-c1ccccc1F)C(=O)NO |r|
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n/an/a 17n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272079
PNG
((S)-5-(3-Fluoro-2-methylphenyl)-1-(2-fluoro-6- met...)
Show SMILES Cc1cccc(F)c1-n1ncc2C[C@@](Cc12)(C(=O)NO)c1cccc(F)c1C |r,wD:13.22,(-4.97,2.72,;-3.63,3.49,;-3.63,5.03,;-2.3,5.8,;-.96,5.03,;-.96,3.49,;.37,2.72,;-2.3,2.72,;-2.3,1.18,;-3.54,.28,;-3.07,-1.18,;-1.53,-1.18,;-.28,-2.09,;.96,-1.18,;.49,.28,;-1.05,.28,;2.3,-.41,;2.3,1.13,;3.63,-1.18,;4.97,-.41,;.96,-2.72,;2.3,-3.49,;2.3,-5.03,;.96,-5.8,;-.37,-5.03,;-1.7,-5.8,;-.37,-3.49,;-1.7,-2.72,)|
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n/an/a 19n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293876
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3- phe...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccccc1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293915
PNG
((S)-3-(Benzo[b]thiophen- 2-yl)-1-(3-fluoro-2- meth...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cc2ccccc2s1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293885
PNG
((S)-3-(5-Chloropyridin-3- yl)-1-(3-fluoro-2- methy...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cncc(Cl)c1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293890
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(6- ...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc(nc1)C(F)(F)F)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293892
PNG
((S)-3-(1-(Difluoromethyl)- 1H-pyrazol-4-yl)-1-(3- ...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cnn(c1)C(F)F)C(=O)NO |r,c:12|
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n/an/a 20n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293898
PNG
((S)-3-(2- Cyclopropylpyrimidin-5- yl)-1-(3-fluoro-...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cnc(nc1)C1CC1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293901
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(1-m...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccnn1C)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293902
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(1-(...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cnn(CC(F)(F)F)c1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293910
PNG
((S)-3-(5-Chloro-2- methylpyridin-3-yl)-1-(3- fluor...)
Show SMILES Cc1ncc(Cl)cc1C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:9|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293915
PNG
((S)-3-(Benzo[b]thiophen- 2-yl)-1-(3-fluoro-2- meth...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cc2ccccc2s1)C(=O)NO |r,c:12|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293876
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3- phe...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccccc1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293878
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(o- ...)
Show SMILES Cc1ccccc1C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:8|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293885
PNG
((S)-3-(5-Chloropyridin-3- yl)-1-(3-fluoro-2- methy...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cncc(Cl)c1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293890
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(6- ...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccc(nc1)C(F)(F)F)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293892
PNG
((S)-3-(1-(Difluoromethyl)- 1H-pyrazol-4-yl)-1-(3- ...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cnn(c1)C(F)F)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293898
PNG
((S)-3-(2- Cyclopropylpyrimidin-5- yl)-1-(3-fluoro-...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cnc(nc1)C1CC1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293901
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(1-m...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1ccnn1C)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293902
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(1-(...)
Show SMILES Cc1c(F)cccc1[C@@]1(CCC(=C1)c1cnn(CC(F)(F)F)c1)C(=O)NO |r,c:12|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293910
PNG
((S)-3-(5-Chloro-2- methylpyridin-3-yl)-1-(3- fluor...)
Show SMILES Cc1ncc(Cl)cc1C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:9|
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CHDI FOUNDATION, INC.

US Patent




US Patent US10106535 (2018)


BindingDB Entry DOI: 10.7270/Q2F47R6G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM293878
PNG
((S)-1-(3-Fluoro-2- methylphenyl)-N- hydroxy-3-(o- ...)
Show SMILES Cc1ccccc1C1=C[C@](CC1)(C(=O)NO)c1cccc(F)c1C |r,t:8|
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CHDI Foundation, Inc.

US Patent




US Patent US9617259 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4743
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272076
PNG
((S)-1-(2,5-Dimethylphenyl)-5-(3-fluoro-2- methylph...)
Show SMILES Cc1ccc(C)c(c1)-n1ncc2C[C@@](Cc12)(C(=O)NO)c1cccc(F)c1C |r|
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n/an/a 21n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (Human))
BDBM50355101
PNG
(CHEMBL1835324)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C30H41N5O10/c1-14(2)23(31-16(5)36)27(41)32-19(12-21(37)38)26(40)34-24(15(3)4)29(43)35-11-10-17-8-6-7-9-18(17)25(35)28(42)33-20-13-22(39)45-30(20)44/h6-9,14-15,19-20,23-25,30,44H,10-13H2,1-5H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t19-,20-,23-,24-,25-,30?/m0/s1
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n/an/a 22n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM272066
PNG
((S)-5-(3-Fluoro-2-methylphenyl)-N-hydroxy-l-(o- to...)
Show SMILES Cc1ccccc1-n1ncc2C[C@@](Cc12)(C(=O)NO)c1cccc(F)c1C |r|
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n/an/a 23n/an/an/an/an/an/a



CHDI Foundation, Inc.

US Patent




US Patent US10065948 (2018)


BindingDB Entry DOI: 10.7270/Q2154K23
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50355099
PNG
(CHEMBL1835322)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C26H41N5O10/c1-12(2)20(27-14(5)32)24(38)28-15(10-18(33)34)22(36)30-21(13(3)4)25(39)31-9-7-6-8-17(31)23(37)29-16-11-19(35)41-26(16)40/h12-13,15-17,20-21,26,40H,6-11H2,1-5H3,(H,27,32)(H,28,38)(H,29,37)(H,30,36)(H,33,34)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 24n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
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