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Compile Data Set for Download or QSAR

Found 486 hits with Last Name = 'furuta' and Initial = 'y'   
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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50351401
PNG
(CHEMBL1819091)
Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N |r|
Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
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0.0220n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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0.0260n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156278
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[(R)-2-(7-methanesul...)
Show SMILES C[C@H](Cc1c[nH]c2c(cccc12)S(C)(=O)=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
Show InChI InChI=1S/C26H30N4O5S2/c1-17(12-19-15-29-26-23(19)10-5-11-25(26)36(2,32)33)28-16-24(31)18-6-3-8-21(13-18)30-37(34,35)22-9-4-7-20(27)14-22/h3-11,13-15,17,24,28-31H,12,16,27H2,1-2H3/t17-,24+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156267
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[2-(7-methanesulfony...)
Show SMILES CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)c[nH]c12
Show InChI InChI=1S/C25H28N4O5S2/c1-35(31,32)24-10-4-9-22-18(15-28-25(22)24)11-12-27-16-23(30)17-5-2-7-20(13-17)29-36(33,34)21-8-3-6-19(26)14-21/h2-10,13-15,23,27-30H,11-12,16,26H2,1H3/t23-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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3n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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4n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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4n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156250
PNG
(CHEMBL361505 | Thiophene-2-sulfonic acid (3-{(R)-1...)
Show SMILES COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Show InChI InChI=1S/C24H27N3O4S2/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)31-2)25-15-21(28)17-6-3-7-19(13-17)27-33(29,30)23-10-5-11-32-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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14n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156257
PNG
(CHEMBL188196 | [3-(2-{(R)-(R)-2-Hydroxy-2-[3-(thio...)
Show SMILES C[C@H](Cc1c[nH]c2c(OCC(O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C25H27N3O6S2/c1-16(11-18-13-27-25-20(18)7-3-8-22(25)34-15-23(30)31)26-14-21(29)17-5-2-6-19(12-17)28-36(32,33)24-9-4-10-35-24/h2-10,12-13,16,21,26-29H,11,14-15H2,1H3,(H,30,31)/t16-,21+/m1/s1
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17n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156278
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[(R)-2-(7-methanesul...)
Show SMILES C[C@H](Cc1c[nH]c2c(cccc12)S(C)(=O)=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
Show InChI InChI=1S/C26H30N4O5S2/c1-17(12-19-15-29-26-23(19)10-5-11-25(26)36(2,32)33)28-16-24(31)18-6-3-8-21(13-18)30-37(34,35)22-9-4-7-20(27)14-22/h3-11,13-15,17,24,28-31H,12,16,27H2,1-2H3/t17-,24+/m1/s1
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20n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156250
PNG
(CHEMBL361505 | Thiophene-2-sulfonic acid (3-{(R)-1...)
Show SMILES COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Show InChI InChI=1S/C24H27N3O4S2/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)31-2)25-15-21(28)17-6-3-7-19(13-17)27-33(29,30)23-10-5-11-32-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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25n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156252
PNG
(CHEMBL185836 | Thiophene-2-sulfonic acid (3-{(R)-1...)
Show SMILES C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C23H25N3O3S2/c1-16(12-18-14-25-21-9-3-2-8-20(18)21)24-15-22(27)17-6-4-7-19(13-17)26-31(28,29)23-10-5-11-30-23/h2-11,13-14,16,22,24-27H,12,15H2,1H3/t16-,22+/m1/s1
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30n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156270
PNG
(CHEMBL188622 | Methanesulfonic acid 3-(2-{2-hydrox...)
Show SMILES CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Show InChI InChI=1S/C23H25N3O6S3/c1-34(28,29)32-21-8-3-7-19-17(14-25-23(19)21)10-11-24-15-20(27)16-5-2-6-18(13-16)26-35(30,31)22-9-4-12-33-22/h2-9,12-14,20,24-27H,10-11,15H2,1H3/t20-/m0/s1
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33n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156278
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[(R)-2-(7-methanesul...)
Show SMILES C[C@H](Cc1c[nH]c2c(cccc12)S(C)(=O)=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
Show InChI InChI=1S/C26H30N4O5S2/c1-17(12-19-15-29-26-23(19)10-5-11-25(26)36(2,32)33)28-16-24(31)18-6-3-8-21(13-18)30-37(34,35)22-9-4-7-20(27)14-22/h3-11,13-15,17,24,28-31H,12,16,27H2,1-2H3/t17-,24+/m1/s1
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34n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156250
PNG
(CHEMBL361505 | Thiophene-2-sulfonic acid (3-{(R)-1...)
Show SMILES COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Show InChI InChI=1S/C24H27N3O4S2/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)31-2)25-15-21(28)17-6-3-7-19(13-17)27-33(29,30)23-10-5-11-32-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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43n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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48n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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48n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156252
PNG
(CHEMBL185836 | Thiophene-2-sulfonic acid (3-{(R)-1...)
Show SMILES C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C23H25N3O3S2/c1-16(12-18-14-25-21-9-3-2-8-20(18)21)24-15-22(27)17-6-4-7-19(13-17)26-31(28,29)23-10-5-11-30-23/h2-11,13-14,16,22,24-27H,12,15H2,1H3/t16-,22+/m1/s1
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51n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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66n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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66n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156267
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[2-(7-methanesulfony...)
Show SMILES CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)c[nH]c12
Show InChI InChI=1S/C25H28N4O5S2/c1-35(31,32)24-10-4-9-22-18(15-28-25(22)24)11-12-27-16-23(30)17-5-2-7-20(13-17)29-36(33,34)21-8-3-6-19(26)14-21/h2-10,13-15,23,27-30H,11-12,16,26H2,1H3/t23-/m0/s1
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70n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156267
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[2-(7-methanesulfony...)
Show SMILES CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)c[nH]c12
Show InChI InChI=1S/C25H28N4O5S2/c1-35(31,32)24-10-4-9-22-18(15-28-25(22)24)11-12-27-16-23(30)17-5-2-7-20(13-17)29-36(33,34)21-8-3-6-19(26)14-21/h2-10,13-15,23,27-30H,11-12,16,26H2,1H3/t23-/m0/s1
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89n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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95n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156252
PNG
(CHEMBL185836 | Thiophene-2-sulfonic acid (3-{(R)-1...)
Show SMILES C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C23H25N3O3S2/c1-16(12-18-14-25-21-9-3-2-8-20(18)21)24-15-22(27)17-6-4-7-19(13-17)26-31(28,29)23-10-5-11-30-23/h2-11,13-14,16,22,24-27H,12,15H2,1H3/t16-,22+/m1/s1
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110n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156257
PNG
(CHEMBL188196 | [3-(2-{(R)-(R)-2-Hydroxy-2-[3-(thio...)
Show SMILES C[C@H](Cc1c[nH]c2c(OCC(O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C25H27N3O6S2/c1-16(11-18-13-27-25-20(18)7-3-8-22(25)34-15-23(30)31)26-14-21(29)17-5-2-6-19(12-17)28-36(32,33)24-9-4-10-35-24/h2-10,12-13,16,21,26-29H,11,14-15H2,1H3,(H,30,31)/t16-,21+/m1/s1
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160n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50156270
PNG
(CHEMBL188622 | Methanesulfonic acid 3-(2-{2-hydrox...)
Show SMILES CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Show InChI InChI=1S/C23H25N3O6S3/c1-34(28,29)32-21-8-3-7-19-17(14-25-23(19)21)10-11-24-15-20(27)16-5-2-6-18(13-16)26-35(30,31)22-9-4-12-33-22/h2-9,12-14,20,24-27H,10-11,15H2,1H3/t20-/m0/s1
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223n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-2 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156270
PNG
(CHEMBL188622 | Methanesulfonic acid 3-(2-{2-hydrox...)
Show SMILES CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Show InChI InChI=1S/C23H25N3O6S3/c1-34(28,29)32-21-8-3-7-19-17(14-25-23(19)21)10-11-24-15-20(27)16-5-2-6-18(13-16)26-35(30,31)22-9-4-12-33-22/h2-9,12-14,20,24-27H,10-11,15H2,1H3/t20-/m0/s1
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230n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50156257
PNG
(CHEMBL188196 | [3-(2-{(R)-(R)-2-Hydroxy-2-[3-(thio...)
Show SMILES C[C@H](Cc1c[nH]c2c(OCC(O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C25H27N3O6S2/c1-16(11-18-13-27-25-20(18)7-3-8-22(25)34-15-23(30)31)26-14-21(29)17-5-2-6-19(12-17)28-36(32,33)24-9-4-10-35-24/h2-10,12-13,16,21,26-29H,11,14-15H2,1H3,(H,30,31)/t16-,21+/m1/s1
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480n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 8


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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810n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Parathyroid hormone/parathyroid hormone-related peptide receptor


(Homo sapiens (Human))
BDBM50318885
PNG
(CHEMBL525610 | teriparatide)
Show SMILES [H][C@](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199)/t96-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of 125I-PTH (1 to 15 residues) from human PTHR1 expressed in African green monkey COS7 cell membranes at 300 uM after 90 mins by gamma c...


J Med Chem 61: 5949-5962 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00182
BindingDB Entry DOI: 10.7270/Q2ZC85GG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391433
PNG
(CHEMBL2147070)
Show SMILES Cn1c2cc(ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O)C(O)=O |r|
Show InChI InChI=1S/C24H23ClFN5O3/c1-29-19-10-13(23(33)34)4-6-17(19)20-21(22(29)32)31(11-14-9-15(26)5-7-18(14)25)24(28-20)30-8-2-3-16(27)12-30/h4-7,9-10,16H,2-3,8,11-12,27H2,1H3,(H,33,34)/t16-/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391470
PNG
(CHEMBL2147056)
Show SMILES Cc1ccc(F)cc1Cn1c(nc2c1c(=O)n(C)c1cc(ccc21)C(O)=O)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C25H26FN5O3/c1-14-5-7-17(26)10-16(14)12-31-22-21(28-25(31)30-9-3-4-18(27)13-30)19-8-6-15(24(33)34)11-20(19)29(2)23(22)32/h5-8,10-11,18H,3-4,9,12-13,27H2,1-2H3,(H,33,34)/t18-/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50351402
PNG
(CHEMBL1819090)
Show SMILES Cn1c2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C22H25FN6O2/c1-22(25)7-4-8-28(13-22)18-10-17-19(20(30)27(3)21(31)26(17)2)29(18)12-15-9-16(23)6-5-14(15)11-24/h5-6,9-10H,4,7-8,12-13,25H2,1-3H3/t22-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391443
PNG
(CHEMBL2147073)
Show SMILES Cn1c2cc(ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O)C(O)=O |r|
Show InChI InChI=1S/C24H24ClN5O3/c1-28-19-11-14(23(32)33)8-9-17(19)20-21(22(28)31)30(12-15-5-2-3-7-18(15)25)24(27-20)29-10-4-6-16(26)13-29/h2-3,5,7-9,11,16H,4,6,10,12-13,26H2,1H3,(H,32,33)/t16-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391460
PNG
(CHEMBL2147083)
Show SMILES Cn1c2ccc(CC(O)=O)cc2c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O |r|
Show InChI InChI=1S/C25H26ClN5O3/c1-29-20-9-8-15(12-21(32)33)11-18(20)22-23(24(29)34)31(13-16-5-2-3-7-19(16)26)25(28-22)30-10-4-6-17(27)14-30/h2-3,5,7-9,11,17H,4,6,10,12-14,27H2,1H3,(H,32,33)/t17-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391449
PNG
(CHEMBL2147074)
Show SMILES Cn1c2cc(CC(O)=O)ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O |r|
Show InChI InChI=1S/C25H26ClN5O3/c1-29-20-11-15(12-21(32)33)8-9-18(20)22-23(24(29)34)31(13-16-5-2-3-7-19(16)26)25(28-22)30-10-4-6-17(27)14-30/h2-3,5,7-9,11,17H,4,6,10,12-14,27H2,1H3,(H,32,33)/t17-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391478
PNG
(CHEMBL2147069)
Show SMILES Cn1c2ccc(cc2c2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O)C(O)=O |r|
Show InChI InChI=1S/C24H23ClFN5O3/c1-29-19-7-4-13(23(33)34)10-17(19)20-21(22(29)32)31(11-14-9-15(26)5-6-18(14)25)24(28-20)30-8-2-3-16(27)12-30/h4-7,9-10,16H,2-3,8,11-12,27H2,1H3,(H,33,34)/t16-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391453
PNG
(CHEMBL2147082)
Show SMILES Cn1c2ccc(cc2c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O)C(O)=O |r|
Show InChI InChI=1S/C24H24ClN5O3/c1-28-19-9-8-14(23(32)33)11-17(19)20-21(22(28)31)30(12-15-5-2-3-7-18(15)25)24(27-20)29-10-4-6-16(26)13-29/h2-3,5,7-9,11,16H,4,6,10,12-13,26H2,1H3,(H,32,33)/t16-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391442
PNG
(CHEMBL2147072)
Show SMILES Cn1c2cc(ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O)C#N |r|
Show InChI InChI=1S/C24H23ClN6O/c1-29-20-11-15(12-26)8-9-18(20)21-22(23(29)32)31(13-16-5-2-3-7-19(16)25)24(28-21)30-10-4-6-17(27)14-30/h2-3,5,7-9,11,17H,4,6,10,13-14,27H2,1H3/t17-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391480
PNG
(CHEMBL2147071)
Show SMILES CN(C)C(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1 |r|
Show InChI InChI=1S/C26H29ClN6O2/c1-30(2)24(34)16-10-11-19-21(13-16)31(3)25(35)23-22(19)29-26(32-12-6-8-18(28)15-32)33(23)14-17-7-4-5-9-20(17)27/h4-5,7,9-11,13,18H,6,8,12,14-15,28H2,1-3H3/t18-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391463
PNG
(CHEMBL2147058)
Show SMILES Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c1ccc(cc21)C(O)=O)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C25H27N5O3/c1-15-6-3-4-7-17(15)13-30-22-21(27-25(30)29-11-5-8-18(26)14-29)19-12-16(24(32)33)9-10-20(19)28(2)23(22)31/h3-4,6-7,9-10,12,18H,5,8,11,13-14,26H2,1-2H3,(H,32,33)/t18-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391479
PNG
(CHEMBL2147196)
Show SMILES Cn1c2cc(ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O)C(N)=O |r|
Show InChI InChI=1S/C24H25ClN6O2/c1-29-19-11-14(22(27)32)8-9-17(19)20-21(23(29)33)31(12-15-5-2-3-7-18(15)25)24(28-20)30-10-4-6-16(26)13-30/h2-3,5,7-9,11,16H,4,6,10,12-13,26H2,1H3,(H2,27,32)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50391471
PNG
(CHEMBL2147081)
Show SMILES CN(C)C(=O)c1ccc2n(C)c(=O)c3n(Cc4ccccc4Cl)c(nc3c2c1)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C26H29ClN6O2/c1-30(2)24(34)16-10-11-21-19(13-16)22-23(25(35)31(21)3)33(14-17-7-4-5-9-20(17)27)26(29-22)32-12-6-8-18(28)15-32/h4-5,7,9-11,13,18H,6,8,12,14-15,28H2,1-3H3/t18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
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