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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with all data for entry = 50015675   
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 6


(Homo sapiens (Human))
BDBM50588489
PNG
(CHEMBL5201448)
Show SMILES CN1CCN(CC1)c1nc(cn(Cc2ccc(cc2)C(=O)NO)c1=O)-c1cnc(N)nc1
PDB
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n/an/a 4.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588488
PNG
(CHEMBL5192159)
Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCCCC1
PDB
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n/an/a 4.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588473
PNG
(CHEMBL5180796)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccc3[nH]ncc23)cc1
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n/an/a 4.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588491
PNG
(CHEMBL5184950)
Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(Nc2ccccc2)n1
PDB
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n/an/a 6.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588490
PNG
(CHEMBL5190763)
Show SMILES COC1CCN(CC1)c1nc(cn(Cc2ccc(cc2)C(=O)NO)c1=O)-c1cnc(N)nc1
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n/an/a 7.40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588486
PNG
(CHEMBL5180870)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2ccoc2)cc1
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n/an/a 7.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588471
PNG
(CHEMBL5202725)
Show SMILES CNc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 9.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588477
PNG
(CHEMBL5191006)
Show SMILES Nc1ccc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588474
PNG
(CHEMBL5192044)
Show SMILES Nc1ncc(cn1)-c1cc(N2CCOCC2)c(=O)n(Cc2ccc(cc2)C(=O)NO)n1
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380363
PNG
(CHEMBL2017974 | US10173995, Compound 1)
Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588478
PNG
(CHEMBL5174437)
Show SMILES Nc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588481
PNG
(CHEMBL5175778)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2ccc(O)cc2)cc1
PDB
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588483
PNG
(CHEMBL5206969)
Show SMILES OCc1cccc(c1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588466
PNG
(CHEMBL5179687)
Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588479
PNG
(CHEMBL5194733)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccnc2)cc1
PDB
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588482
PNG
(CHEMBL5204426)
Show SMILES OCc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588475
PNG
(CHEMBL5172884)
Show SMILES Nc1ncc(cn1)-c1cc(N2CCOCC2)c(=O)n(Cc2ccc(cc2)C(=O)NO)c1
PDB
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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588484
PNG
(CHEMBL5182660)
Show SMILES Cn1cc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 21n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588472
PNG
(CHEMBL5170590)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccc(O)c2)cc1
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n/an/a 23n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588467
PNG
(CHEMBL5173125)
Show SMILES CCCn1cc(nc(N2CCOCC2)c1=O)-c1cnc(N)nc1
PDB
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n/an/a 25n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588485
PNG
(CHEMBL5186022)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cn[nH]c2)cc1
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588487
PNG
(CHEMBL5171575)
Show SMILES Cc1noc(C)c1-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
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n/an/a 32n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588480
PNG
(CHEMBL5202781)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cncnc2)cc1
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n/an/a 35n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588469
PNG
(CHEMBL5187051)
Show SMILES Nc1ncc(cn1)-c1cn(CCCCCCC(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 54n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 71n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588468
PNG
(CHEMBL5183646)
Show SMILES Nc1ncc(cn1)-c1cn(CCCCCC(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 109n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588469
PNG
(CHEMBL5187051)
Show SMILES Nc1ncc(cn1)-c1cn(CCCCCCC(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 127n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588468
PNG
(CHEMBL5183646)
Show SMILES Nc1ncc(cn1)-c1cn(CCCCCC(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588470
PNG
(CHEMBL5185319)
Show SMILES Nc1ncc(cn1)-c1cn(CCCCCCCC(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 194n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588466
PNG
(CHEMBL5179687)
Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588470
PNG
(CHEMBL5185319)
Show SMILES Nc1ncc(cn1)-c1cn(CCCCCCCC(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
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n/an/a 278n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588471
PNG
(CHEMBL5202725)
Show SMILES CNc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
MMDB

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UniChem
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n/an/a 336n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588473
PNG
(CHEMBL5180796)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccc3[nH]ncc23)cc1
PDB
MMDB

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PC sid
UniChem
Article
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n/an/a 373n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50588472
PNG
(CHEMBL5170590)
Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccc(O)c2)cc1
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a 467n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588476
PNG
(CHEMBL5172866)
Show SMILES Nc1ncc(cn1)-c1cn(Cc2cccc(c2)C(=O)NO)c(=O)c(n1)N1CCOCC1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117067
BindingDB Entry DOI: 10.7270/Q2W3818R
More data for this
Ligand-Target Pair