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Compile Data Set for Download or QSAR

Found 67 hits Enz. Inhib. hit(s) with all data for entry = 50018777   
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 3


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB

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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612447
PNG
(CHEMBL5285293)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
PDB
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 1.60n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 1.70n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612450
PNG
(CHEMBL5279520)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2[nH]c1=O |r|
PDB
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n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 2.80n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612452
PNG
(CHEMBL5285418)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258549
PNG
((S)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(1-(5-(...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C34H38N4O3/c1-4-26(39)12-6-5-7-13-31(34-35-21-32(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(40)20-28-22(2)36-30-17-16-27(41-3)19-29(28)30/h8-11,14-19,21,31,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,40)/t31-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612453
PNG
(CHEMBL5285433)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 3.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50608555
PNG
(CHEMBL5269165)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 3.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB

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n/an/a<3.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50608555
PNG
(CHEMBL5269165)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB

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n/an/a<3.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a<3.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50608555
PNG
(CHEMBL5269165)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a<3.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612451
PNG
(CHEMBL5273223)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1ccc2ccccc2c1 |r|
PDB
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612448
PNG
(CHEMBL5268361)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 17n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612444
PNG
(CHEMBL5285266)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(o1)-c1ccc2ccccc2c1 |r|
PDB
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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50175039
PNG
(CHEMBL3808639)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C17H13Cl2N3O2S/c1-24-15-6-5-10(8-20-15)21-17(23)14-9-25-16(22-14)7-11-12(18)3-2-4-13(11)19/h2-6,8-9H,7H2,1H3,(H,21,23)
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n/an/a 24n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50612443
PNG
(CHEMBL5283156)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
PDB

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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
PDB

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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612446
PNG
(CHEMBL5270878)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 31n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50612440
PNG
(CHEMBL5276254)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc([nH]1)-c1ccc(cc1)-n1cccn1 |r|
PDB

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n/an/a 42n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50612442
PNG
(CHEMBL5271865)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
PDB

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n/an/a 162n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 177n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
PDB
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n/an/a 190n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175039
PNG
(CHEMBL3808639)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C17H13Cl2N3O2S/c1-24-15-6-5-10(8-20-15)21-17(23)14-9-25-16(22-14)7-11-12(18)3-2-4-13(11)19/h2-6,8-9H,7H2,1H3,(H,21,23)
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n/an/a 198n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50175066
PNG
(CHEMBL3810053)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H27N7O2S/c1-25-22(32)7-4-2-3-6-19(30-24(33)21-15-26-16-34-21)23-27-14-20(29-23)17-8-10-18(11-9-17)31-13-5-12-28-31/h5,8-16,19H,2-4,6-7H2,1H3,(H,25,32)(H,27,29)(H,30,33)/t19-/m0/s1
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n/an/a 223n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50175041
PNG
(CHEMBL3809034)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C19H16Cl2N2OS/c1-2-12-6-8-13(9-7-12)22-19(24)17-11-25-18(23-17)10-14-15(20)4-3-5-16(14)21/h3-9,11H,2,10H2,1H3,(H,22,24)
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n/an/a 235n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175041
PNG
(CHEMBL3809034)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C19H16Cl2N2OS/c1-2-12-6-8-13(9-7-12)22-19(24)17-11-25-18(23-17)10-14-15(20)4-3-5-16(14)21/h3-9,11H,2,10H2,1H3,(H,22,24)
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n/an/a 325n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612440
PNG
(CHEMBL5276254)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc([nH]1)-c1ccc(cc1)-n1cccn1 |r|
PDB
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n/an/a 860n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
PDB
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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612443
PNG
(CHEMBL5283156)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
PDB
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n/an/a 1.37E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175066
PNG
(CHEMBL3810053)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H27N7O2S/c1-25-22(32)7-4-2-3-6-19(30-24(33)21-15-26-16-34-21)23-27-14-20(29-23)17-8-10-18(11-9-17)31-13-5-12-28-31/h5,8-16,19H,2-4,6-7H2,1H3,(H,25,32)(H,27,29)(H,30,33)/t19-/m0/s1
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Similars

n/an/a 2.49E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50561976
PNG
(CHEMBL4752074)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc(o1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 3.36E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 3.60E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 4.10E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50612442
PNG
(CHEMBL5271865)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 6.07E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 1.20E+4n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50612448
PNG
(CHEMBL5268361)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 1.36E+4n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50561976
PNG
(CHEMBL4752074)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc(o1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 1.39E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a>1.50E+4n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a>1.50E+4n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a>1.50E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a>1.50E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a>1.60E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a>2.00E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a>2.00E+4n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
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