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Compile Data Set for Download or QSAR

Found 10 hits from PharmaDesign, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334268
PNG
(CHEMBL1642655 | CHEMBL2205637 | N-(6-(1H-imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cn2cc(ccc2n1)-n1ccnc1
Show InChI InChI=1S/C21H21N5O/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25/h4-14H,1-3H3,(H,24,27)
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n/an/a 14n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334269
PNG
(4-tert-butyl-N-(imidazo[1,2-a]quinolin-2-yl)benzam...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cn2c(ccc3ccccc23)n1
Show InChI InChI=1S/C22H21N3O/c1-22(2,3)17-11-8-16(9-12-17)21(26)24-19-14-25-18-7-5-4-6-15(18)10-13-20(25)23-19/h4-14H,1-3H3,(H,24,26)
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n/an/a 15n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334270
PNG
(2-methyl-2-(4-(6-(thiophen-3-yl)imidazo[1,2-a]pyri...)
Show SMILES CC(C)(C(O)=O)c1ccc(cc1)C(=O)Nc1cn2cc(ccc2n1)-c1ccsc1
Show InChI InChI=1S/C22H19N3O3S/c1-22(2,21(27)28)17-6-3-14(4-7-17)20(26)24-18-12-25-11-15(5-8-19(25)23-18)16-9-10-29-13-16/h3-13H,1-2H3,(H,24,26)(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50365984
PNG
(CHEMBL1956255)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O5/c37-35(38)41-16-6-12-26-32(50)45-27(13-7-17-42-36(39)40)33(51)47-28(20-23-14-15-24-10-4-5-11-25(24)18-23)31(49)43-21-30(48)44-29(34(52)46-26)19-22-8-2-1-3-9-22/h1-5,8-11,14-15,18,26-29H,6-7,12-13,16-17,19-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
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n/an/a 51n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4


Bioorg Med Chem Lett 22: 2146-50 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.134
BindingDB Entry DOI: 10.7270/Q2TT4RFS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50365983
PNG
(CHEMBL1956254)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C36H47N9O6/c37-16-4-3-8-27-33(49)43-28(9-5-17-40-36(38)39)34(50)45-29(20-23-10-13-24-6-1-2-7-25(24)18-23)32(48)41-21-31(47)42-30(35(51)44-27)19-22-11-14-26(46)15-12-22/h1-2,6-7,10-15,18,27-30,46H,3-5,8-9,16-17,19-21,37H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,38,39,40)/t27-,28-,29-,30+/m0/s1
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n/an/a 97n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4


Bioorg Med Chem Lett 22: 2146-50 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.134
BindingDB Entry DOI: 10.7270/Q2TT4RFS
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334271
PNG
(6-(methylthio)-9H-purin-2-amine | 6-methylsulfanyl...)
Show SMILES CSc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
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n/an/a 1.33E+4n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM37924
PNG
(6-(1-piperidinyl)-7H-purine | 6-piperidin-1-yl-7H-...)
Show SMILES C1CCN(CC1)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)
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n/an/a 1.70E+4n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334272
PNG
(CHEMBL1642669 | N6-(2,5-dimethoxyphenyl)-9H-purine...)
Show SMILES COc1ccc(OC)c(Nc2nc(N)nc3nc[nH]c23)c1
Show InChI InChI=1S/C13H14N6O2/c1-20-7-3-4-9(21-2)8(5-7)17-12-10-11(16-6-15-10)18-13(14)19-12/h3-6H,1-2H3,(H4,14,15,16,17,18,19)
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n/an/a 1.89E+4n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 2.51E+4n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM39301
PNG
(MLS000101231 | N,N-dipropyl-7H-purin-6-amine | SMR...)
Show SMILES CCCN(CCC)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C11H17N5/c1-3-5-16(6-4-2)11-9-10(13-7-12-9)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,12,13,14,15)
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n/an/a 2.58E+4n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair