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Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'liu' and Initial = 'zp'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497089
PNG
(CHEMBL3263091)
Show SMILES [H][C@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@]1([H])OC[C@H]2OC |r|
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-27-25(37-4)17-38-28(26)27/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25+,26-,27+,28+/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497086
PNG
(CHEMBL3263090)
Show SMILES [H][C@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@]1([H])OC[C@H]2O |r|
Show InChI InChI=1S/C28H38N2O9S/c1-18(2)14-30(40(34,35)21-11-9-20(36-3)10-12-21)15-23(31)22(13-19-7-5-4-6-8-19)29-28(33)39-25-17-38-26-24(32)16-37-27(25)26/h4-12,18,22-27,31-32H,13-17H2,1-3H3,(H,29,33)/t22-,23+,24+,25-,26+,27+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497088
PNG
(CHEMBL3263089)
Show SMILES [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O11S/c1-18(2)14-30(43(36,37)21-11-9-20(38-3)10-12-21)15-23(32)22(13-19-7-5-4-6-8-19)29-28(33)41-24-16-39-27-25(42-31(34)35)17-40-26(24)27/h4-12,18,22-27,32H,13-17H2,1-3H3,(H,29,33)/t22-,23+,24-,25+,26+,27+/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497090
PNG
(CHEMBL3263092)
Show SMILES [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H36N4O10S/c1-17(2)13-30(42(36,37)20-10-8-19(28)9-11-20)14-22(32)21(12-18-6-4-3-5-7-18)29-27(33)40-23-15-38-26-24(41-31(34)35)16-39-25(23)26/h3-11,17,21-26,32H,12-16,28H2,1-2H3,(H,29,33)/t21-,22+,23-,24+,25+,26+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497087
PNG
(CHEMBL3263094)
Show SMILES [H][C@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@]1([H])OC[C@H]2OC |r|
Show InChI InChI=1S/C28H39N3O8S/c1-18(2)14-31(40(34,35)21-11-9-20(29)10-12-21)15-23(32)22(13-19-7-5-4-6-8-19)30-28(33)39-25-17-38-26-24(36-3)16-37-27(25)26/h4-12,18,22-27,32H,13-17,29H2,1-3H3,(H,30,33)/t22-,23+,24+,25-,26+,27+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497085
PNG
(CHEMBL3263093)
Show SMILES [H][C@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@]1([H])OC[C@H]2O |r|
Show InChI InChI=1S/C27H37N3O8S/c1-17(2)13-30(39(34,35)20-10-8-19(28)9-11-20)14-22(31)21(12-18-6-4-3-5-7-18)29-27(33)38-24-16-37-25-23(32)15-36-26(24)25/h3-11,17,21-26,31-32H,12-16,28H2,1-2H3,(H,29,33)/t21-,22+,23+,24-,25+,26+/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50239835
PNG
(CHEMBL4063658)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C25H32N4O4/c1-28(2)22-14-12-20(13-15-22)25(32)29(17-23(30)26-21-6-4-3-5-7-21)16-18-8-10-19(11-9-18)24(31)27-33/h8-15,21,33H,3-7,16-17H2,1-2H3,(H,26,30)(H,27,31)
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50531339
PNG
(CHEMBL4577299)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)Cc3c3ccccc23)cc1
Show InChI InChI=1S/C19H18N2O4S/c22-19(20-23)14-7-5-13(6-8-14)11-21-17-4-2-1-3-15(17)16-12-26(24,25)10-9-18(16)21/h1-8,23H,9-12H2,(H,20,22)
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using fluorogenic HDAC substrate incubated for 30 mins by fluorimetry


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50579375
PNG
(CHEMBL4858133)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccccc23)nc1
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113821
BindingDB Entry DOI: 10.7270/Q2HX1HHW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50531329
PNG
(CHEMBL4082995)
Show SMILES ONC(=O)\C=C\c1cccn(CCCc2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C21H20N2O3/c24-20(22-26)12-11-18-8-4-14-23(21(18)25)13-3-5-16-9-10-17-6-1-2-7-19(17)15-16/h1-2,4,6-12,14-15,26H,3,5,13H2,(H,22,24)/b12-11+
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human full-length recombinant HDAC6 using fluorogenic peptide 79-382 (RHKK(Ac)) as substrate by fluorescence method


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252391
PNG
(CHEMBL4080014)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1F)C(=O)NO
Show InChI InChI=1S/C16H14FN3O2/c1-10-18-14-4-2-3-5-15(14)20(10)9-12-7-6-11(8-13(12)17)16(21)19-22/h2-8,22H,9H2,1H3,(H,19,21)
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC6 (unknown origin) using FTS as substrate preincubated for 10 mins followed by substrate addition and shaken for 60 secs


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50548181
PNG
(CHEMBL4744479)
Show SMILES [H][C@@]12CCCC[C@]1([H])N(Cc1ccc(cc1)C(=O)NO)c1ccccc1S(=O)(=O)C2 |r|
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC6 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252392
PNG
(CHEMBL4069287)
Show SMILES ONC(=O)c1ccc(Cn2c3CCS(=O)(=O)c3c3ccccc23)cc1
Show InChI InChI=1S/C18H16N2O4S/c21-18(19-22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)17-16(20)9-10-25(17,23)24/h1-8,22H,9-11H2,(H,19,21)
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n/an/a 8.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using fluorogenic HDAC substrate incubated for 30 mins by fluorimetry


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50462367
PNG
(CHEMBL4249477)
Show SMILES COc1ccc(cc1OC)-c1nn(Cc2nc3cccc(F)c3c(=O)n2-c2c(C)cccc2C)c2ncnc(N)c12 |(83.53,-33.5,;81.99,-33.48,;81.23,-32.14,;79.69,-32.13,;78.94,-30.79,;79.73,-29.47,;81.26,-29.48,;82.03,-30.81,;83.57,-30.82,;84.33,-32.16,;78.97,-28.13,;79.87,-26.88,;78.96,-25.64,;78.95,-24.09,;77.61,-23.33,;76.29,-24.11,;74.95,-23.35,;73.63,-24.12,;72.3,-23.37,;72.28,-21.82,;73.61,-21.05,;73.6,-19.51,;74.94,-21.81,;76.27,-21.03,;76.26,-19.49,;77.6,-21.79,;78.93,-21.01,;80.27,-21.78,;80.27,-23.32,;81.6,-21.01,;81.59,-19.46,;80.24,-18.7,;78.92,-19.48,;77.58,-18.72,;77.5,-26.12,;76.16,-25.36,;74.83,-26.13,;74.83,-27.67,;76.16,-28.44,;76.16,-29.98,;77.5,-27.66,)|
Show InChI InChI=1S/C30H26FN7O3/c1-16-7-5-8-17(2)27(16)38-23(35-20-10-6-9-19(31)24(20)30(38)39)14-37-29-25(28(32)33-15-34-29)26(36-37)18-11-12-21(40-3)22(13-18)41-4/h5-13,15H,14H2,1-4H3,(H2,32,33,34)
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n/an/a 8.40n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50462360
PNG
(CHEMBL4245221)
Show SMILES Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc23)nc2cccc(F)c2c1=O |(68.26,-24.08,;68.25,-22.54,;69.58,-21.77,;69.57,-20.23,;68.23,-19.46,;66.9,-20.24,;65.56,-19.49,;66.92,-21.78,;65.59,-22.55,;65.6,-24.1,;66.93,-24.86,;66.95,-26.4,;67.86,-27.64,;66.96,-28.89,;67.72,-30.24,;66.93,-31.55,;67.68,-32.89,;69.22,-32.91,;70.24,-34.07,;71.67,-33.46,;71.53,-31.92,;70.01,-31.57,;69.25,-30.24,;65.49,-28.43,;64.15,-29.21,;64.15,-30.75,;62.81,-28.43,;62.82,-26.89,;64.15,-26.12,;65.48,-26.88,;64.27,-24.88,;62.93,-24.11,;61.61,-24.88,;60.28,-24.13,;60.27,-22.59,;61.59,-21.81,;61.59,-20.27,;62.93,-22.57,;64.26,-21.79,;64.25,-20.25,)|
Show InChI InChI=1S/C30H23FN8O/c1-16-5-3-6-17(2)27(16)39-23(36-22-8-4-7-20(31)24(22)30(39)40)14-38-29-25(28(32)34-15-35-29)26(37-38)19-9-10-21-18(13-19)11-12-33-21/h3-13,15,33H,14H2,1-2H3,(H2,32,34,35)
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n/an/a 8.60n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a<10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50579375
PNG
(CHEMBL4858133)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccccc23)nc1
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113821
BindingDB Entry DOI: 10.7270/Q2HX1HHW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50548182
PNG
(CHEMBL4759780)
Show SMILES ONC(=O)c1ccc(Cn2c(=O)c(F)cn(C3CCCO3)c2=O)cc1
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50538729
PNG
(CHEMBL4649617)
Show SMILES ONC(=O)c1ccc(NCc2csc3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2S/c19-16(18-20)11-5-7-13(8-6-11)17-9-12-10-21-15-4-2-1-3-14(12)15/h1-8,10,17,20H,9H2,(H,18,19)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using fluorogenic HDAC substrate incubated for 30 mins by fluorimetry


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


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


TBA

Assay Description
Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50462365
PNG
(CHEMBL4250311)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc23)nc2cccc(F)c2c1=O |(54.76,-6.9,;54.76,-5.36,;56.09,-4.59,;56.08,-3.04,;54.74,-2.28,;53.41,-3.06,;53.43,-4.59,;52.1,-5.37,;52.1,-6.91,;53.44,-7.67,;53.45,-9.21,;54.37,-10.46,;53.47,-11.71,;54.22,-13.05,;53.43,-14.37,;54.19,-15.71,;55.73,-15.72,;56.75,-16.89,;58.17,-16.28,;58.03,-14.73,;56.52,-14.39,;55.75,-13.06,;52,-11.24,;50.66,-12.02,;50.66,-13.56,;49.32,-11.25,;49.32,-9.71,;50.65,-8.94,;51.99,-9.7,;50.78,-7.69,;49.44,-6.92,;48.12,-7.7,;46.79,-6.95,;46.77,-5.4,;48.1,-4.63,;48.09,-3.09,;49.43,-5.39,;50.76,-4.61,;50.76,-3.07,)|
Show InChI InChI=1S/C29H21FN8O/c1-16-5-2-3-8-22(16)38-23(35-21-7-4-6-19(30)24(21)29(38)39)14-37-28-25(27(31)33-15-34-28)26(36-37)18-9-10-20-17(13-18)11-12-32-20/h2-13,15,32H,14H2,1H3,(H2,31,33,34)
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n/an/a 16n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50531329
PNG
(CHEMBL4082995)
Show SMILES ONC(=O)\C=C\c1cccn(CCCc2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C21H20N2O3/c24-20(22-26)12-11-18-8-4-14-23(21(18)25)13-3-5-16-9-10-17-6-1-2-7-19(17)15-16/h1-2,4,6-12,14-15,26H,3,5,13H2,(H,22,24)/b12-11+
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human full-length recombinant HDAC1 using p53 fluorogenic peptide (79 to 382 residues) (RHKK(Ac)) as substrate by fluorescence method


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50161470
PNG
(6-(2-Mercapto-acetylamino)-hexanoic acid quinolin-...)
Show SMILES SCC(=O)NCCCCCC(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C17H21N3O2S/c21-15(9-2-1-3-10-18-16(22)12-23)20-14-8-4-6-13-7-5-11-19-17(13)14/h4-8,11,23H,1-3,9-10,12H2,(H,18,22)(H,20,21)
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC6 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443437
PNG
(CHEMBL3087419)
Show SMILES Oc1c\c(cc2oc(cc([O-])c12)-c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1)=[O+]/c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H10Cl2F6N4O13/c30-22-13(28(32,33)34)7-15(38(44)45)26(24(22)40(48)49)52-11-3-1-10(2-4-11)19-9-18(43)21-17(42)5-12(6-20(21)54-19)53-27-16(39(46)47)8-14(29(35,36)37)23(31)25(27)41(50)51/h1-9H,(H-,42,43)
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n/an/a 23n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper as...


Eur J Med Chem 167: 211-225 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.001
BindingDB Entry DOI: 10.7270/Q26976WC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50462359
PNG
(CHEMBL4249850)
Show SMILES COc1ccc(cc1OC)-c1nn(Cc2nc3cccc(F)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12 |(70.66,-16.38,;69.12,-16.36,;68.36,-15.02,;66.82,-15.01,;66.07,-13.67,;66.86,-12.35,;68.39,-12.35,;69.16,-13.69,;70.7,-13.7,;71.46,-15.04,;66.1,-11.01,;67,-9.75,;66.09,-8.51,;66.08,-6.97,;64.74,-6.21,;63.41,-6.99,;62.07,-6.22,;60.75,-6.99,;59.42,-6.24,;59.41,-4.7,;60.73,-3.92,;60.73,-2.38,;62.07,-4.68,;63.4,-3.9,;63.39,-2.36,;64.73,-4.66,;66.06,-3.89,;66.05,-2.35,;67.37,-1.57,;68.72,-2.34,;68.72,-3.88,;67.39,-4.66,;67.4,-6.2,;64.62,-9,;63.29,-8.23,;61.96,-9,;61.95,-10.55,;63.29,-11.32,;63.29,-12.86,;64.63,-10.54,)|
Show InChI InChI=1S/C29H24FN7O3/c1-16-7-4-5-10-20(16)37-23(34-19-9-6-8-18(30)24(19)29(37)38)14-36-28-25(27(31)32-15-33-28)26(35-36)17-11-12-21(39-2)22(13-17)40-3/h4-13,15H,14H2,1-3H3,(H2,31,32,33)
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n/an/a 26n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443438
PNG
(CHEMBL3087418)
Show SMILES Oc1cc(Oc2c(cc(cc2C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccc(Oc2c(cc(cc2C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)17-5-13(36(42)43)7-19(38(46)47)26(17)50-15-3-1-12(2-4-15)23-11-22(41)25-21(40)9-16(10-24(25)52-23)51-27-18(29(33,34)35)6-14(37(44)45)8-20(27)39(48)49/h1-11,40H
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n/an/a 27n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50462363
PNG
(CHEMBL4241373)
Show SMILES COc1ccc(cn1)-c1nn(Cc2nc3cccc(F)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12 |(15.11,-17.17,;13.57,-17.16,;12.81,-15.81,;13.6,-14.48,;12.84,-13.14,;11.31,-13.14,;10.52,-14.46,;11.27,-15.8,;10.55,-11.8,;11.45,-10.54,;10.54,-9.3,;10.53,-7.76,;9.19,-7,;7.86,-7.78,;6.52,-7.01,;5.2,-7.79,;3.87,-7.03,;3.86,-5.49,;5.18,-4.71,;5.18,-3.17,;6.52,-5.47,;7.85,-4.7,;7.84,-3.16,;9.18,-5.46,;10.51,-4.68,;10.49,-3.15,;11.82,-2.37,;13.16,-3.13,;13.17,-4.67,;11.84,-5.45,;11.85,-6.99,;9.07,-9.79,;7.74,-9.02,;6.41,-9.79,;6.4,-11.34,;7.74,-12.11,;7.74,-13.65,;9.08,-11.33,)|
Show InChI InChI=1S/C27H21FN8O2/c1-15-6-3-4-9-19(15)36-20(33-18-8-5-7-17(28)22(18)27(36)37)13-35-26-23(25(29)31-14-32-26)24(34-35)16-10-11-21(38-2)30-12-16/h3-12,14H,13H2,1-2H3,(H2,29,31,32)
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n/an/a 31n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443436
PNG
(CHEMBL3087420)
Show SMILES Oc1c(Oc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)\c(cc2oc(cc([O-])c12)-c1ccccc1)=[O+]\c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)13-6-15(36(42)43)25(16(7-13)37(44)45)51-22-11-21-23(19(40)10-20(50-21)12-4-2-1-3-5-12)24(41)27(22)52-26-17(38(46)47)8-14(29(33,34)35)9-18(26)39(48)49/h1-11H,(H-,40,41)
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n/an/a 38n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50510152
PNG
(CHEMBL4454448)
Show SMILES Nc1ncc(cc1\N=C\c1ccnc(NC(=O)C2CC2)c1)-c1ccncc1
Show InChI InChI=1S/C20H18N6O/c21-19-17(10-16(12-25-19)14-4-6-22-7-5-14)24-11-13-3-8-23-18(9-13)26-20(27)15-1-2-15/h3-12,15H,1-2H2,(H2,21,25)(H,23,26,27)/b24-11+
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n/an/a 38n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper as...


Eur J Med Chem 167: 211-225 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.001
BindingDB Entry DOI: 10.7270/Q26976WC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50462366
PNG
(CHEMBL4243529)
Show SMILES COc1ccc(cn1)-c1nn(Cc2nc3cccc(F)c3c(=O)n2-c2c(C)cccc2C)c2ncnc(N)c12 |(31.22,-36.01,;29.68,-35.99,;28.92,-34.65,;29.7,-33.32,;28.95,-31.98,;27.42,-31.98,;26.62,-33.3,;27.38,-34.64,;26.66,-30.64,;27.56,-29.38,;26.64,-28.14,;26.63,-26.6,;25.29,-25.84,;23.97,-26.62,;22.63,-25.85,;21.31,-26.62,;19.98,-25.87,;19.97,-24.33,;21.29,-23.55,;21.29,-22.01,;22.63,-24.31,;23.96,-23.53,;23.95,-21.99,;25.29,-24.29,;26.62,-23.52,;27.95,-24.29,;27.95,-25.83,;29.28,-23.51,;29.27,-21.97,;27.93,-21.21,;26.6,-21.99,;25.26,-21.23,;25.18,-28.63,;23.84,-27.86,;22.52,-28.63,;22.51,-30.18,;23.85,-30.95,;23.85,-32.49,;25.19,-30.17,)|
Show InChI InChI=1S/C28H23FN8O2/c1-15-6-4-7-16(2)25(15)37-20(34-19-9-5-8-18(29)22(19)28(37)38)13-36-27-23(26(30)32-14-33-27)24(35-36)17-10-11-21(39-3)31-12-17/h4-12,14H,13H2,1-3H3,(H2,30,32,33)
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n/an/a 41n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 48n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC2 expressed in Sf9 insect cells using FTS as substrate preincubated for 10 mins followed by substrate addition and shaken for...


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50510144
PNG
(CHEMBL4559169)
Show SMILES Nc1ncc(cc1\N=C\c1ccnc(NC(=O)C2CC2)c1)-c1ccccc1
Show InChI InChI=1S/C21H19N5O/c22-20-18(11-17(13-25-20)15-4-2-1-3-5-15)24-12-14-8-9-23-19(10-14)26-21(27)16-6-7-16/h1-5,8-13,16H,6-7H2,(H2,22,25)(H,23,26,27)/b24-12+
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n/an/a 49n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper as...


Eur J Med Chem 167: 211-225 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.001
BindingDB Entry DOI: 10.7270/Q26976WC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443425
PNG
(CHEMBL3087430)
Show SMILES Oc1cc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc2OC(CC(=O)c12)c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H12Cl2F6N4O13/c30-22-13(28(32,33)34)7-15(38(44)45)26(24(22)40(48)49)52-11-3-1-10(2-4-11)19-9-18(43)21-17(42)5-12(6-20(21)54-19)53-27-16(39(46)47)8-14(29(35,36)37)23(31)25(27)41(50)51/h1-8,19,42H,9H2
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n/an/a 52n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50579387
PNG
(CHEMBL4857648)
Show SMILES COc1ccc2n(Cc3ccc(cn3)C(=O)NO)c3CCN(C)Cc3c2c1
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113821
BindingDB Entry DOI: 10.7270/Q2HX1HHW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM198121
PNG
(HPOB)
Show SMILES OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)
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n/an/a 56n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human HDAC6 incubated for 30 mins by fluorescence method


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 58n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC1 (unknown origin) using FTS as substrate preincubated for 10 mins followed by substrate addition and shaken for 60 secs


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443426
PNG
(CHEMBL3087429)
Show SMILES Oc1cc(Oc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc2OC(CC(=O)c12)c1ccc(Oc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H14F6N4O13/c30-28(31,32)13-5-17(36(42)43)26(18(6-13)37(44)45)50-15-3-1-12(2-4-15)23-11-22(41)25-21(40)9-16(10-24(25)52-23)51-27-19(38(46)47)7-14(29(33,34)35)8-20(27)39(48)49/h1-10,23,40H,11H2
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n/an/a 59n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497085
PNG
(CHEMBL3263093)
Show SMILES [H][C@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@]1([H])OC[C@H]2O |r|
Show InChI InChI=1S/C27H37N3O8S/c1-17(2)13-30(39(34,35)20-10-8-19(28)9-11-20)14-22(31)21(12-18-6-4-3-5-7-18)29-27(33)38-24-16-37-25-23(32)15-36-26(24)25/h3-11,17,21-26,31-32H,12-16,28H2,1-2H3,(H,29,33)/t21-,22+,23+,24-,25+,26+/m0/s1
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n/an/a 59.8n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate at 0.08 ng/ml by fl...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50462367
PNG
(CHEMBL4249477)
Show SMILES COc1ccc(cc1OC)-c1nn(Cc2nc3cccc(F)c3c(=O)n2-c2c(C)cccc2C)c2ncnc(N)c12 |(83.53,-33.5,;81.99,-33.48,;81.23,-32.14,;79.69,-32.13,;78.94,-30.79,;79.73,-29.47,;81.26,-29.48,;82.03,-30.81,;83.57,-30.82,;84.33,-32.16,;78.97,-28.13,;79.87,-26.88,;78.96,-25.64,;78.95,-24.09,;77.61,-23.33,;76.29,-24.11,;74.95,-23.35,;73.63,-24.12,;72.3,-23.37,;72.28,-21.82,;73.61,-21.05,;73.6,-19.51,;74.94,-21.81,;76.27,-21.03,;76.26,-19.49,;77.6,-21.79,;78.93,-21.01,;80.27,-21.78,;80.27,-23.32,;81.6,-21.01,;81.59,-19.46,;80.24,-18.7,;78.92,-19.48,;77.58,-18.72,;77.5,-26.12,;76.16,-25.36,;74.83,-26.13,;74.83,-27.67,;76.16,-28.44,;76.16,-29.98,;77.5,-27.66,)|
Show InChI InChI=1S/C30H26FN7O3/c1-16-7-5-8-17(2)27(16)38-23(35-20-10-6-9-19(31)24(20)30(38)39)14-37-29-25(28(32)33-15-34-29)26(36-37)18-11-12-21(40-3)22(13-18)41-4/h5-13,15H,14H2,1-4H3,(H2,32,33,34)
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n/an/a 62n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using Biotin-S11S12 as substrate after 60 mins in presence of ATP by ADPGlo luminescence assay


Eur J Med Chem 151: 9-17 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.068
BindingDB Entry DOI: 10.7270/Q21N83S2
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443427
PNG
(CHEMBL3087428)
Show SMILES Oc1c\c(cc2occ(c([O-])c12)-c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1)=[O+]/c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H10Cl2F6N4O13/c30-21-14(28(32,33)34)7-16(38(44)45)26(23(21)40(48)49)53-11-3-1-10(2-4-11)13-9-52-19-6-12(5-18(42)20(19)25(13)43)54-27-17(39(46)47)8-15(29(35,36)37)22(31)24(27)41(50)51/h1-9H,(H-,42,43)
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n/an/a 63n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443429
PNG
(CHEMBL3087426)
Show SMILES Oc1c\c(cc2occ(-c3ccc(Oc4c(cc(cc4[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc3)c([O-])c12)=[O+]/c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)13-5-18(36(42)43)26(19(6-13)37(44)45)51-15-3-1-12(2-4-15)17-11-50-23-10-16(9-22(40)24(23)25(17)41)52-27-20(38(46)47)7-14(29(33,34)35)8-21(27)39(48)49/h1-11H,(H-,40,41)
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n/an/a 67n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50531329
PNG
(CHEMBL4082995)
Show SMILES ONC(=O)\C=C\c1cccn(CCCc2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C21H20N2O3/c24-20(22-26)12-11-18-8-4-14-23(21(18)25)13-3-5-16-9-10-17-6-1-2-7-19(17)15-16/h1-2,4,6-12,14-15,26H,3,5,13H2,(H,22,24)/b12-11+
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC in human HeLa cell extracts using Fluor de lys as substrate incubated for 30 mins by fluorimetric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2017.10.040
BindingDB Entry DOI: 10.7270/Q25H7KV7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497087
PNG
(CHEMBL3263094)
Show SMILES [H][C@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@]1([H])OC[C@H]2OC |r|
Show InChI InChI=1S/C28H39N3O8S/c1-18(2)14-31(40(34,35)21-11-9-20(29)10-12-21)15-23(32)22(13-19-7-5-4-6-8-19)30-28(33)39-25-17-38-26-24(36-3)16-37-27(25)26/h4-12,18,22-27,32H,13-17,29H2,1-3H3,(H,30,33)/t22-,23+,24+,25-,26+,27+/m0/s1
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n/an/a 70.2n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate at 0.08 ng/ml by fl...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50510145
PNG
(CHEMBL4467668)
Show SMILES Nc1ncccc1\N=C\c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C15H15N5O/c16-14-12(2-1-6-18-14)19-9-10-5-7-17-13(8-10)20-15(21)11-3-4-11/h1-2,5-9,11H,3-4H2,(H2,16,18)(H,17,20,21)/b19-9+
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n/an/a 71n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper as...


Eur J Med Chem 167: 211-225 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.001
BindingDB Entry DOI: 10.7270/Q26976WC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50443430
PNG
(CHEMBL3087425)
Show SMILES [O-]c1c(coc2c\c(ccc12)=[O+]\c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)-c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H10Cl2F6N4O12/c30-21-16(28(32,33)34)8-18(38(43)44)26(23(21)40(47)48)52-12-3-1-11(2-4-12)15-10-51-20-7-13(5-6-14(20)25(15)42)53-27-19(39(45)46)9-17(29(35,36)37)22(31)24(27)41(49)50/h1-10H
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Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50497090
PNG
(CHEMBL3263092)
Show SMILES [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H36N4O10S/c1-17(2)13-30(42(36,37)20-10-8-19(28)9-11-20)14-22(32)21(12-18-6-4-3-5-7-18)29-27(33)40-23-15-38-26-24(41-31(34)35)16-39-25(23)26/h3-11,17,21-26,32H,12-16,28H2,1-2H3,(H,29,33)/t21-,22+,23-,24+,25+,26+/m0/s1
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n/an/a 77.6n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate at 0.08 ng/ml by fl...


Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair
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