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Compile Data Set for Download or QSAR

Found 19 hits from Chinese Academy of Science   
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431782
PNG
(CHEMBL2347039)
Show SMILES CC#CCn1c(nc2ccn(Cc3nc(C)c4ccccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H27N7O/c1-3-4-13-32-24(33)23-21(29-25(32)31-12-7-8-18(26)15-31)11-14-30(23)16-22-27-17(2)19-9-5-6-10-20(19)28-22/h5-6,9-11,14,18H,7-8,12-13,15-16,26H2,1-2H3/t18-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431785
PNG
(CHEMBL2347036)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4ccc(F)cc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H25FN6O/c1-2-3-12-32-24(33)23-21(29-25(32)31-11-4-5-19(27)15-31)10-13-30(23)16-20-9-7-17-6-8-18(26)14-22(17)28-20/h6-10,13-14,19H,4-5,11-12,15-16,27H2,1H3/t19-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431784
PNG
(CHEMBL2347037)
Show SMILES CC#CCn1c(nc2ccn(Cc3cnc4ccccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C24H25N7O/c1-2-3-12-31-23(32)22-21(28-24(31)30-11-6-7-17(25)15-30)10-13-29(22)16-18-14-26-19-8-4-5-9-20(19)27-18/h4-5,8-10,13-14,17H,6-7,11-12,15-16,25H2,1H3/t17-/m1/s1
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n/an/a 5.90n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431791
PNG
(CHEMBL2346926)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4ccccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H26N6O/c1-2-3-14-31-24(32)23-22(28-25(31)30-13-6-8-19(26)16-30)12-15-29(23)17-20-11-10-18-7-4-5-9-21(18)27-20/h4-5,7,9-12,15,19H,6,8,13-14,16-17,26H2,1H3/t19-/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431786
PNG
(CHEMBL2347035)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4ccc(Cl)cc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H25ClN6O/c1-2-3-12-32-24(33)23-21(29-25(32)31-11-4-5-19(27)15-31)10-13-30(23)16-20-9-7-17-6-8-18(26)14-22(17)28-20/h6-10,13-14,19H,4-5,11-12,15-16,27H2,1H3/t19-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431788
PNG
(CHEMBL2346929)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4cc(F)ccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H25FN6O/c1-2-3-12-32-24(33)23-22(29-25(32)31-11-4-5-19(27)15-31)10-13-30(23)16-20-8-6-17-14-18(26)7-9-21(17)28-20/h6-10,13-14,19H,4-5,11-12,15-16,27H2,1H3/t19-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431783
PNG
(CHEMBL2347038)
Show SMILES CC#CCn1c(nc2ccn(Cc3nc4ccccc4nc3C)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H27N7O/c1-3-4-13-32-24(33)23-21(29-25(32)31-12-7-8-18(26)15-31)11-14-30(23)16-22-17(2)27-19-9-5-6-10-20(19)28-22/h5-6,9-11,14,18H,7-8,12-13,15-16,26H2,1-2H3/t18-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431793
PNG
(CHEMBL2346924)
Show SMILES CC#CCn1c(nc2ccn(Cc3nc4ccccc4[nH]3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C23H25N7O/c1-2-3-12-30-22(31)21-19(27-23(30)29-11-6-7-16(24)14-29)10-13-28(21)15-20-25-17-8-4-5-9-18(17)26-20/h4-5,8-10,13,16H,6-7,11-12,14-15,24H2,1H3,(H,25,26)/t16-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50381853
PNG
(CHEMBL2023067)
Show SMILES N[C@@H]1CCCN(C1)c1nc2c(Br)c[nH]c2c(=O)n1Cc1ccccc1C#N
Show InChI InChI=1S/C19H19BrN6O/c20-15-9-23-17-16(15)24-19(25-7-3-6-14(22)11-25)26(18(17)27)10-13-5-2-1-4-12(13)8-21/h1-2,4-5,9,14,23H,3,6-7,10-11,22H2/t14-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431795
PNG
(CHEMBL2346922)
Show SMILES CC#CCn1c(nc2ccn(Cc3ncccn3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C20H23N7O/c1-2-3-11-27-19(28)18-16(24-20(27)26-10-4-6-15(21)13-26)7-12-25(18)14-17-22-8-5-9-23-17/h5,7-9,12,15H,4,6,10-11,13-14,21H2,1H3/t15-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431794
PNG
(CHEMBL2346923)
Show SMILES CC#CCn1c(nc2ccn(Cc3c[nH]c4ccccc34)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C24H26N6O/c1-2-3-12-30-23(31)22-21(27-24(30)29-11-6-7-18(25)16-29)10-13-28(22)15-17-14-26-20-9-5-4-8-19(17)20/h4-5,8-10,13-14,18,26H,6-7,11-12,15-16,25H2,1H3/t18-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431792
PNG
(CHEMBL2346925)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccnc4ccccc34)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H26N6O/c1-2-3-14-31-24(32)23-22(28-25(31)30-13-6-7-19(26)17-30)11-15-29(23)16-18-10-12-27-21-9-5-4-8-20(18)21/h4-5,8-12,15,19H,6-7,13-14,16-17,26H2,1H3/t19-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431787
PNG
(CHEMBL2346930)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4cc(C)ccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H28N6O/c1-3-4-13-32-25(33)24-23(29-26(32)31-12-5-6-20(27)16-31)11-14-30(24)17-21-9-8-19-15-18(2)7-10-22(19)28-21/h7-11,14-15,20H,5-6,12-13,16-17,27H2,1-2H3/t20-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431789
PNG
(CHEMBL2346928)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4cc(Cl)ccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H25ClN6O/c1-2-3-12-32-24(33)23-22(29-25(32)31-11-4-5-19(27)15-31)10-13-30(23)16-20-8-6-17-14-18(26)7-9-21(17)28-20/h6-10,13-14,19H,4-5,11-12,15-16,27H2,1H3/t19-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431790
PNG
(CHEMBL2346927)
Show SMILES CC#CCn1c(nc2ccn(Cc3ccc4cc(Br)ccc4n3)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H25BrN6O/c1-2-3-12-32-24(33)23-22(29-25(32)31-11-4-5-19(27)15-31)10-13-30(23)16-20-8-6-17-14-18(26)7-9-21(17)28-20/h6-10,13-14,19H,4-5,11-12,15-16,27H2,1H3/t19-/m1/s1
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n/an/a 139n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431781
PNG
(CHEMBL2346919)
Show SMILES CC#CCn1c(nc2ccn(C)c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C16H21N5O/c1-3-4-9-21-15(22)14-13(7-10-19(14)2)18-16(21)20-8-5-6-12(17)11-20/h7,10,12H,5-6,8-9,11,17H2,1-2H3/t12-/m1/s1
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n/an/a 212n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431796
PNG
(CHEMBL2346921)
Show SMILES CC#CCn1c(nc2cc[nH]c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C15H19N5O/c1-2-3-9-20-14(21)13-12(6-7-17-13)18-15(20)19-8-4-5-11(16)10-19/h6-7,11,17H,4-5,8-10,16H2,1H3/t11-/m1/s1
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n/an/a 460n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50431797
PNG
(CHEMBL2346920)
Show SMILES CC#CCn1c(nc2c(Br)c[nH]c2c1=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C15H18BrN5O/c1-2-3-7-21-14(22)13-12(11(16)8-18-13)19-15(21)20-6-4-5-10(17)9-20/h8,10,18H,4-7,9,17H2,1H3/t10-/m1/s1
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n/an/a 860n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins


Bioorg Med Chem 21: 1749-55 (2013)


Article DOI: 10.1016/j.bmc.2013.01.062
BindingDB Entry DOI: 10.7270/Q2R78GMR
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens)
BDBM50033741
PNG
((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthal...)
Show SMILES CC(C)=CC=C(OC(C)=O)c1cc(O)c2c(O)ccc(O)c2c1O
Show InChI InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-8,20-23H,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.73E+4n/an/an/an/an/an/a



Chinese Academy of Science

Curated by ChEMBL


Assay Description
Tested for 50% inhibition against Telomerase


Bioorg Med Chem Lett 12: 1375-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00158-0
BindingDB Entry DOI: 10.7270/Q2V69K4P
More data for this
Ligand-Target Pair