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Compile Data Set for Download or QSAR

Found 155 hits with Last Name = 'maillard' and Initial = 'mc'   
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))
BDBM228164
PNG
(US10047073, 6 | US10047073, 7)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NC1(CN2CCCC2C2CC2)CC1
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n/an/a 3n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243173
PNG
((R)-N-(1-(5-Azaspiro[2.5]octan-5- yl)propan-2-yl)-...)
Show SMILES C[C@H](CN1CCCC2(CC2)C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 3n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243152
PNG
(D1: N-((R)-1-((abs)-3- (Difluoromethoxy)piperidin-...)
Show SMILES C[C@H](CN1CCCC(C1)OC(F)F)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 3n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243192
PNG
(N-((2R)-1-(3-Azabicyclo[3.2.0]heptan- 3-yl)propan-...)
Show SMILES C[C@H](CN1CC2CCC2C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 4n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50344821
PNG
(10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diaz...)
Show SMILES NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO |r,t:1,TLB:13:12:16:6.7.5,18:11:16:6.7.5,18:6:16:11.10.12,19:18:7:16.14.5,20:18:7:16.14.5,THB:12:11:7:16.14.5,3:5:16:11.10.12|
Show InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243193
PNG
(D1: N-((R)-1-((abs-1,5-cis)-6- Azabicyclo[3.2.0]he...)
Show SMILES C[C@H](CN1CC2CCCC12)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 4n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15797
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-i...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1 |r|
Show InChI InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
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n/an/a 5n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HDAC4


(Homo sapiens (Human))
BDBM243189
PNG
((R)-N-(1-(3,4-dihydro-2,7-naphthyridin- 2(1H)-yl)p...)
Show SMILES C[C@H](CN1CCc2ccncc2C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 6n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243183
PNG
(N-((R)-1-(3-Azabicyclo[3.2.1]octan-3- yl)propan-2-...)
Show SMILES C[C@H](CN1CC2CCC(C2)C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 7n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243180
PNG
((R)-N-(1-(5-Azaspiro[2.4]heptan-5- yl)propan-2-yl)...)
Show SMILES C[C@H](CN1CCC2(CC2)C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 8n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM228164
PNG
(US10047073, 6 | US10047073, 7)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NC1(CN2CCCC2C2CC2)CC1
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n/an/a 8n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243091
PNG
(N-((2R)-1-(3-Azabicyclo[3.1.0]hexan-3- yl)propan-2...)
Show SMILES C[C@H](CN1CC2CC2C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 8n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243202
PNG
((2S)-1-((R)-2-(3-Fluoro-4-(5- (trifluoromethyl)-1,...)
Show SMILES C[C@H](C[NH+]1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(n2)C(F)(F)F)c(F)c1 |r|
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n/an/a 9n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243121
PNG
((R)-N-(1-(3,4-Dihydroisoquinolin- 2(1H)-yl)propan-...)
Show SMILES C[C@H](CN1CCc2ccccc2C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 9n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243178
PNG
((R)-N-(1-(Azepan-1-yl)propan-2-yl)-4- (5-(trifluor...)
Show SMILES C[C@H](CN1CCCCCC1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 11n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
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
HDAC4


(Homo sapiens (Human))
BDBM243187
PNG
(2-((R)-2-(4-(5-(Trifluoromethyl)-1,2,4- oxadiazol-...)
Show SMILES C[C@H](C[NH+]1CC2CCCC2C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 12n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243123
PNG
((R)-N-(1-(3-Phenylazetidin-1-yl)propan- 2-yl)-4-(5...)
Show SMILES C[C@H](CN1CC(C1)c1ccccc1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 14n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
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
HDAC4


(Homo sapiens (Human))
BDBM243179
PNG
((R)-N-(1-(1-Azaspiro[3.3]heptan-1- yl)propan-2-yl)...)
Show SMILES C[C@H](CN1CCC11CCC1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 16n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15798
PNG
((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-m...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
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n/an/a 20n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HDAC4


(Homo sapiens (Human))
BDBM243201
PNG
(N-((2R)-1-(6,6-Dimethyl-3- azabicyclo[3.1.0]hexan-...)
Show SMILES C[C@H](CN1CC2C(C1)C2(C)C)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 20n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243152
PNG
(D1: N-((R)-1-((abs)-3- (Difluoromethoxy)piperidin-...)
Show SMILES C[C@H](CN1CCCC(C1)OC(F)F)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 21n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
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
HDAC4


(Homo sapiens (Human))
BDBM243193
PNG
(D1: N-((R)-1-((abs-1,5-cis)-6- Azabicyclo[3.2.0]he...)
Show SMILES C[C@H](CN1CC2CCCC12)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 22n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
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
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 26n/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))
BDBM50355110
PNG
(CHEMBL1835208)
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](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C27H45N5O11/c1-12(2)20(28-14(5)33)24(39)29-15(9-18(34)35)22(37)32-21(13(3)4)25(40)31-17(11-42-27(6,7)8)23(38)30-16-10-19(36)43-26(16)41/h12-13,15-17,20-21,26,41H,9-11H2,1-8H3,(H,28,33)(H,29,39)(H,30,38)(H,31,40)(H,32,37)(H,34,35)/t15-,16-,17-,20-,21-,26?/m0/s1
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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 4


(Homo sapiens (Human))
BDBM228166
PNG
(US10047073, 8)
Show SMILES CC1(C)CCC[NH+](CC2(CC2)NC(=O)c2ccc(cc2)-c2noc(n2)C(F)(F)F)C1
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n/an/a 30n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15790
PNG
(3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1
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n/an/a 30n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243176
PNG
((R)-N-(1-(6-Azaspiro[2.5]octan-6- yl)propan-2-yl)-...)
Show SMILES C[C@H](CN1CCC2(CC2)CC1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 30n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM242586
PNG
((R)-N-(1-(Isoindolin-2-yl)propan-2-yl)- 4-(5-(trif...)
Show SMILES C[C@H](CN1Cc2ccccc2C1)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)(F)F |r|
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n/an/a 39n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Caspase-2


(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 41n/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
Caspase-2


(Homo sapiens (Human))
BDBM50355110
PNG
(CHEMBL1835208)
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](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C27H45N5O11/c1-12(2)20(28-14(5)33)24(39)29-15(9-18(34)35)22(37)32-21(13(3)4)25(40)31-17(11-42-27(6,7)8)23(38)30-16-10-19(36)43-26(16)41/h12-13,15-17,20-21,26,41H,9-11H2,1-8H3,(H,28,33)(H,29,39)(H,30,38)(H,31,40)(H,32,37)(H,34,35)/t15-,16-,17-,20-,21-,26?/m0/s1
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n/an/a 41n/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
Caspase-2


(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 46n/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
HDAC4


(Homo sapiens (Human))
BDBM243093
PNG
((S)-N-(1-Cyclopropyl-2-(pyrrolidin-1- yl)ethyl)-4-...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)N[C@H](CN1CCCC1)C1CC1 |r|
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n/an/a 48n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (Human))
BDBM50355103
PNG
(CHEMBL1835399)
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)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-11-16(5)7-8-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a 50n/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 4


(Homo sapiens (Human))
BDBM228159
PNG
(US10047073, 1)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NC1(CN2CCCC3(CC3)C2)CC1
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n/an/a 50n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (Human))
BDBM50355094
PNG
(CHEMBL1835317)
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)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C30H49N5O10/c1-14(2)22(31-16(5)36)26(41)32-18(11-20(37)38)25(40)34-23(15(3)4)28(43)35-10-9-17(13-30(6,7)8)24(35)27(42)33-19-12-21(39)45-29(19)44/h14-15,17-19,22-24,29,44H,9-13H2,1-8H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t17-,18+,19+,22+,23+,24+,29?/m1/s1
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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 4


(Homo sapiens (Human))
BDBM228169
PNG
(US10047073, 9)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NC1(CN2CCC3(CC3)C2)CCC1
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n/an/a 58n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C |r|
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
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n/an/a 59n/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-2


(Homo sapiens (Human))
BDBM50355102
PNG
(CHEMBL1835325)
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)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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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
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066059
PNG
(1,3-Bis-(4-sec-butyl-phenyl)-tetrahydro-pyrimidin-...)
Show SMILES CCC(C)c1ccc(cc1)N1CCCN(C1=N)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C24H33N3/c1-5-18(3)20-8-12-22(13-9-20)26-16-7-17-27(24(26)25)23-14-10-21(11-15-23)19(4)6-2/h8-15,18-19,25H,5-7,16-17H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50066062
PNG
(1,3-Bis-(4-sec-butyl-phenyl)-imidazolidin-2-yliden...)
Show SMILES CCC(C)c1ccc(cc1)N1CCN(C1=N)c1ccc(cc1)C(C)CC
Show InChI InChI=1S/C23H31N3/c1-5-17(3)19-7-11-21(12-8-19)25-15-16-26(23(25)24)22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18,24H,5-6,15-16H2,1-4H3
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Cambridge NeuroScience Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)


J Med Chem 41: 3048-61 (1998)


Article DOI: 10.1021/jm980124a
BindingDB Entry DOI: 10.7270/Q2R49RF5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM15794
PNG
((1S,2R)-N-[1-(3,5-Difluoro-benzyl)-2-hydroxy-3-(S)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C32H46F2N4O4/c1-7-9-38(10-8-2)32(42)25-12-21(5)11-24(16-25)31(41)37-28(15-23-13-26(33)17-27(34)14-23)29(39)19-35-22(6)30(40)36-18-20(3)4/h11-14,16-17,20,22,28-29,35,39H,7-10,15,18-19H2,1-6H3,(H,36,40)(H,37,41)/t22-,28-,29+/m0/s1
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n/an/a 70n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 50: 776-81 (2007)


Article DOI: 10.1021/jm061242y
BindingDB Entry DOI: 10.7270/Q2K935TZ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM228173
PNG
(US10047073, 12)
Show SMILES CC1(C)CCCN(CC2(CC2)NC(=O)c2ccc(-c3noc(n3)C(F)(F)F)c(F)c2)C1
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n/an/a 76n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
More data for this
Ligand-Target Pair
HDAC4


(Homo sapiens (Human))
BDBM243111
PNG
((R)-N-(1-Cyclopropyl-2-(pyrrolidin-1- yl)ethyl)-4-...)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)N[C@@H](CN1CCCC1)C1CC1 |r|
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n/an/a 77n/an/an/an/an/an/a



CHDI FOUNDATION, INC.

US Patent




US Patent US10053434 (2018)


BindingDB Entry DOI: 10.7270/Q2MG7RJZ
More data for this
Ligand-Target Pair
Caspase-2


(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 86n/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 4


(Homo sapiens (Human))
BDBM228163
PNG
(US10047073, 5)
Show SMILES FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NC1(CN2CCC3(CC3)CC2)CC1
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n/an/a 89n/an/an/an/an/an/a



CHDI FOUNDATION, INC

US Patent




US Patent US10047073 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TQC
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 92n/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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