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Compile Data Set for Download or QSAR

Found 1487 hits with Last Name = 'knecht' and Initial = 'k'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50526893
PNG
(CHEMBL4586954)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C54H60F2N10O10S2.2C2HF3O2/c55-37-13-5-33(6-14-37)23-43-53(75)65-66-54(76)44(24-34-7-15-38(56)16-8-34)62-48(70)26-60-52(74)46(64-50(72)42(58)22-32-11-19-40(68)20-12-32)30-78-28-36-4-2-1-3-35(36)27-77-29-45(51(73)59-25-47(69)61-43)63-49(71)41(57)21-31-9-17-39(67)18-10-31;2*3-2(4,5)1(6)7/h1-20,41-46,67-68H,21-30,57-58H2,(H,59,73)(H,60,74)(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,65,75)(H,66,76);2*(H,6,7)/t41-,42-,43-,44-,45+,46+;;/m0../s1
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4.90n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50526891
PNG
(CHEMBL4473632)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C58H66F2N10O10S2.2C2HF3O2/c59-41-13-5-37(6-14-41)27-47-57(79)69-21-23-70(24-22-69)58(80)48(28-38-7-15-42(60)16-8-38)66-52(74)30-64-56(78)50(68-54(76)46(62)26-36-11-19-44(72)20-12-36)34-82-32-40-4-2-1-3-39(40)31-81-33-49(55(77)63-29-51(73)65-47)67-53(75)45(61)25-35-9-17-43(71)18-10-35;2*3-2(4,5)1(6)7/h1-20,45-50,71-72H,21-34,61-62H2,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,68,76);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1
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7.90n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50526894
PNG
(CHEMBL4539430)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C58H68F2N10O10S2.2C2HF3O2/c1-31-17-41(71)18-32(2)43(31)23-45(61)53(75)67-49-29-81-27-37-7-5-6-8-38(37)28-82-30-50(68-54(76)46(62)24-44-33(3)19-42(72)20-34(44)4)56(78)64-26-52(74)66-48(22-36-11-15-40(60)16-12-36)58(80)70-69-57(79)47(65-51(73)25-63-55(49)77)21-35-9-13-39(59)14-10-35;2*3-2(4,5)1(6)7/h5-20,45-50,71-72H,21-30,61-62H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,79)(H,70,80);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1
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8.20n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173960
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(pyridin-2-ylmet...)
Show SMILES CC(C)(SCc1ccccn1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C16H21FN4OS/c1-16(2,23-10-12-5-3-4-6-20-12)14(19)15(22)21-9-11(17)7-13(21)8-18/h3-6,11,13-14H,7,9-10,19H2,1-2H3/t11-,13-,14+/m0/s1
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12n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50526894
PNG
(CHEMBL4539430)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C58H68F2N10O10S2.2C2HF3O2/c1-31-17-41(71)18-32(2)43(31)23-45(61)53(75)67-49-29-81-27-37-7-5-6-8-38(37)28-82-30-50(68-54(76)46(62)24-44-33(3)19-42(72)20-34(44)4)56(78)64-26-52(74)66-48(22-36-11-15-40(60)16-12-36)58(80)70-69-57(79)47(65-51(73)25-63-55(49)77)21-35-9-13-39(59)14-10-35;2*3-2(4,5)1(6)7/h5-20,45-50,71-72H,21-30,61-62H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,79)(H,70,80);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1
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14n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50526893
PNG
(CHEMBL4586954)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C54H60F2N10O10S2.2C2HF3O2/c55-37-13-5-33(6-14-37)23-43-53(75)65-66-54(76)44(24-34-7-15-38(56)16-8-34)62-48(70)26-60-52(74)46(64-50(72)42(58)22-32-11-19-40(68)20-12-32)30-78-28-36-4-2-1-3-35(36)27-77-29-45(51(73)59-25-47(69)61-43)63-49(71)41(57)21-31-9-17-39(67)18-10-31;2*3-2(4,5)1(6)7/h1-20,41-46,67-68H,21-30,57-58H2,(H,59,73)(H,60,74)(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,65,75)(H,66,76);2*(H,6,7)/t41-,42-,43-,44-,45+,46+;;/m0../s1
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16n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173976
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(pyridin-3-ylmet...)
Show SMILES CC(C)(SCc1cccnc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C16H21FN4OS/c1-16(2,23-10-11-4-3-5-20-8-11)14(19)15(22)21-9-12(17)6-13(21)7-18/h3-5,8,12-14H,6,9-10,19H2,1-2H3/t12-,13-,14+/m0/s1
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18n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50526891
PNG
(CHEMBL4473632)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C58H66F2N10O10S2.2C2HF3O2/c59-41-13-5-37(6-14-41)27-47-57(79)69-21-23-70(24-22-69)58(80)48(28-38-7-15-42(60)16-8-38)66-52(74)30-64-56(78)50(68-54(76)46(62)26-36-11-19-44(72)20-12-36)34-82-32-40-4-2-1-3-39(40)31-81-33-49(55(77)63-29-51(73)65-47)67-53(75)45(61)25-35-9-17-43(71)18-10-35;2*3-2(4,5)1(6)7/h1-20,45-50,71-72H,21-34,61-62H2,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,68,76);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1
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23n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173983
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylt...)
Show SMILES CC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C19H26FN3OS/c1-19(2,25-10-6-9-14-7-4-3-5-8-14)17(22)18(24)23-13-15(20)11-16(23)12-21/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
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24n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173981
PNG
((2S,4S)-1-((R)-3-(4-methoxybenzylthio)-2-amino-3-m...)
Show SMILES COc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
Show InChI InChI=1S/C18H24FN3O2S/c1-18(2,25-11-12-4-6-15(24-3)7-5-12)16(21)17(23)22-10-13(19)8-14(22)9-20/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
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29n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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31n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50526892
PNG
(CHEMBL4551481)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C50H58F2N10O10S2.2C2HF3O2/c51-33-9-1-31(2-10-33)23-39-49(71)61-17-19-62(20-18-61)50(72)40(24-32-3-11-34(52)12-4-32)58-44(66)26-56-48(70)42(60-46(68)38(54)22-30-7-15-36(64)16-8-30)28-74-73-27-41(47(69)55-25-43(65)57-39)59-45(67)37(53)21-29-5-13-35(63)14-6-29;2*3-2(4,5)1(6)7/h1-16,37-42,63-64H,17-28,53-54H2,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*(H,6,7)/t37-,38-,39-,40-,41+,42+;;/m0../s1
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31n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173958
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(pyridin-4-ylmet...)
Show SMILES CC(C)(SCc1ccncc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C16H21FN4OS/c1-16(2,23-10-11-3-5-20-6-4-11)14(19)15(22)21-9-12(17)7-13(21)8-18/h3-6,12-14H,7,9-10,19H2,1-2H3/t12-,13-,14+/m0/s1
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33n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173967
PNG
((2S,4S)-1-((R)-2-amino-3-((5-chlorobenzo[b]thiophe...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C19H21ClFN3O3S2/c1-19(2,17(23)18(25)24-8-13(21)6-14(24)7-22)29(26,27)10-11-9-28-16-4-3-12(20)5-15(11)16/h3-5,9,13-14,17H,6,8,10,23H2,1-2H3/t13-,14-,17+/m0/s1
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173977
PNG
((2S,4S)-1-((R)-2-amino-3-(3-(4-fluorophenyl)propyl...)
Show SMILES CC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C19H25F2N3OS/c1-19(2,26-9-3-4-13-5-7-14(20)8-6-13)17(23)18(25)24-12-15(21)10-16(24)11-22/h5-8,15-17H,3-4,9-10,12,23H2,1-2H3/t15-,16-,17+/m0/s1
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45n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173971
PNG
(CHEMBL427193 | N-(((R)-3-amino-4-((2S,4S)-2-cyano-...)
Show SMILES CC(=O)NCSC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C13H21FN4O2S/c1-8(19)17-7-21-13(2,3)11(16)12(20)18-6-9(14)4-10(18)5-15/h9-11H,4,6-7,16H2,1-3H3,(H,17,19)/t9-,10-,11+/m0/s1
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46n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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51n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173963
PNG
((2S,4S)-1-((R)-2-amino-3-(4-methoxybenzylsulfonyl)...)
Show SMILES COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
Show InChI InChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-4-6-15(26-3)7-5-12/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
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53n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173979
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(phenethylthio)b...)
Show SMILES CC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C18H24FN3OS/c1-18(2,24-9-8-13-6-4-3-5-7-13)16(21)17(23)22-12-14(19)10-15(22)11-20/h3-7,14-16H,8-10,12,21H2,1-2H3/t14-,15-,16+/m0/s1
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56n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173972
PNG
((2S,4S)-1-((R)-3-(4-(trifluoromethyl)benzylthio)-2...)
Show SMILES CC(C)(SCc1ccc(cc1)C(F)(F)F)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C18H21F4N3OS/c1-17(2,15(24)16(26)25-9-13(19)7-14(25)8-23)27-10-11-3-5-12(6-4-11)18(20,21)22/h3-6,13-15H,7,9-10,24H2,1-2H3/t13-,14-,15+/m0/s1
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63n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173961
PNG
((2S,4S)-1-((R)-3-(3-phenoxybenzylthio)-2-amino-3-m...)
Show SMILES CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C23H26FN3O2S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)30-15-16-7-6-10-20(11-16)29-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
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65n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173978
PNG
((2S,4S)-1-((R)-3-(4-cyanobenzylsulfonyl)-2-amino-3...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(cc1)C#N
Show InChI InChI=1S/C18H21FN4O3S/c1-18(2,16(22)17(24)23-10-14(19)7-15(23)9-21)27(25,26)11-13-5-3-12(8-20)4-6-13/h3-6,14-16H,7,10-11,22H2,1-2H3/t14-,15-,16+/m0/s1
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68n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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73n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173965
PNG
((2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H24FN3O5S2/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)29(26,27)11-12-4-6-15(7-5-12)28(3,24)25/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
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76n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447108
PNG
(CHEMBL3112881)
Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+
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77n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC assessed as cleavage of SNAP-25 (141 to 206) after 30 mins by LC-MS analysis


J Med Chem 57: 669-76 (2014)


Article DOI: 10.1021/jm4012164
BindingDB Entry DOI: 10.7270/Q2GH9KDZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50526894
PNG
(CHEMBL4539430)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C58H68F2N10O10S2.2C2HF3O2/c1-31-17-41(71)18-32(2)43(31)23-45(61)53(75)67-49-29-81-27-37-7-5-6-8-38(37)28-82-30-50(68-54(76)46(62)24-44-33(3)19-42(72)20-34(44)4)56(78)64-26-52(74)66-48(22-36-11-15-40(60)16-12-36)58(80)70-69-57(79)47(65-51(73)25-63-55(49)77)21-35-9-13-39(59)14-10-35;2*3-2(4,5)1(6)7/h5-20,45-50,71-72H,21-30,61-62H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,79)(H,70,80);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1
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77n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50526892
PNG
(CHEMBL4551481)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C50H58F2N10O10S2.2C2HF3O2/c51-33-9-1-31(2-10-33)23-39-49(71)61-17-19-62(20-18-61)50(72)40(24-32-3-11-34(52)12-4-32)58-44(66)26-56-48(70)42(60-46(68)38(54)22-30-7-15-36(64)16-8-30)28-74-73-27-41(47(69)55-25-43(65)57-39)59-45(67)37(53)21-29-5-13-35(63)14-6-29;2*3-2(4,5)1(6)7/h1-16,37-42,63-64H,17-28,53-54H2,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*(H,6,7)/t37-,38-,39-,40-,41+,42+;;/m0../s1
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84n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173957
PNG
((2S,4S)-1-((R)-3-(4-methoxybenzylsulfinyl)-2-amino...)
Show SMILES COc1ccc(CS(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
Show InChI InChI=1S/C18H24FN3O3S/c1-18(2,26(24)11-12-4-6-15(25-3)7-5-12)16(21)17(23)22-10-13(19)8-14(22)9-20/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+,26?/m0/s1
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112n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173959
PNG
((S)-1-((R)-3-(4-methoxybenzylsulfonyl)-2-amino-3-m...)
Show SMILES COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
Show InChI InChI=1S/C18H25N3O4S/c1-18(2,16(20)17(22)21-10-4-5-14(21)11-19)26(23,24)12-13-6-8-15(25-3)9-7-13/h6-9,14,16H,4-5,10,12,20H2,1-3H3/t14-,16+/m0/s1
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115n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50526891
PNG
(CHEMBL4473632)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C58H66F2N10O10S2.2C2HF3O2/c59-41-13-5-37(6-14-41)27-47-57(79)69-21-23-70(24-22-69)58(80)48(28-38-7-15-42(60)16-8-38)66-52(74)30-64-56(78)50(68-54(76)46(62)26-36-11-19-44(72)20-12-36)34-82-32-40-4-2-1-3-39(40)31-81-33-49(55(77)63-29-51(73)65-47)67-53(75)45(61)25-35-9-17-43(71)18-10-35;2*3-2(4,5)1(6)7/h1-20,45-50,71-72H,21-34,61-62H2,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,68,76);2*(H,6,7)/t45-,46-,47-,48-,49+,50+;;/m0../s1
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121n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50526892
PNG
(CHEMBL4551481)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C50H58F2N10O10S2.2C2HF3O2/c51-33-9-1-31(2-10-33)23-39-49(71)61-17-19-62(20-18-61)50(72)40(24-32-3-11-34(52)12-4-32)58-44(66)26-56-48(70)42(60-46(68)38(54)22-30-7-15-36(64)16-8-30)28-74-73-27-41(47(69)55-25-43(65)57-39)59-45(67)37(53)21-29-5-13-35(63)14-6-29;2*3-2(4,5)1(6)7/h1-16,37-42,63-64H,17-28,53-54H2,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*(H,6,7)/t37-,38-,39-,40-,41+,42+;;/m0../s1
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138n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173968
PNG
((R)-3-amino-4-((2S,4S)-2-cyano-4-fluoropyrrolidin-...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(O)(=O)=O
Show InChI InChI=1S/C10H16FN3O4S/c1-10(2,19(16,17)18)8(13)9(15)14-5-6(11)3-7(14)4-12/h6-8H,3,5,13H2,1-2H3,(H,16,17,18)/t6-,7-,8+/m0/s1
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154n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173973
PNG
(CHEMBL201053 | N-(4-(((R)-3-amino-4-((2S,4S)-2-cya...)
Show SMILES CC(=O)Nc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
Show InChI InChI=1S/C19H25FN4O4S/c1-12(25)23-15-6-4-13(5-7-15)11-29(27,28)19(2,3)17(22)18(26)24-10-14(20)8-16(24)9-21/h4-7,14,16-17H,8,10-11,22H2,1-3H3,(H,23,25)/t14-,16-,17+/m0/s1
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225n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173964
PNG
((2S,4S)-1-((R)-3-(4-fluorobenzylsulfonyl)-2-amino-...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C17H21F2N3O3S/c1-17(2,26(24,25)10-11-3-5-12(18)6-4-11)15(21)16(23)22-9-13(19)7-14(22)8-20/h3-6,13-15H,7,9-10,21H2,1-2H3/t13-,14-,15+/m0/s1
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281n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50526893
PNG
(CHEMBL4586954)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
Show InChI InChI=1S/C54H60F2N10O10S2.2C2HF3O2/c55-37-13-5-33(6-14-37)23-43-53(75)65-66-54(76)44(24-34-7-15-38(56)16-8-34)62-48(70)26-60-52(74)46(64-50(72)42(58)22-32-11-19-40(68)20-12-32)30-78-28-36-4-2-1-3-35(36)27-77-29-45(51(73)59-25-47(69)61-43)63-49(71)41(57)21-31-9-17-39(67)18-10-31;2*3-2(4,5)1(6)7/h1-20,41-46,67-68H,21-30,57-58H2,(H,59,73)(H,60,74)(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,65,75)(H,66,76);2*(H,6,7)/t41-,42-,43-,44-,45+,46+;;/m0../s1
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293n/an/an/an/an/an/an/an/a



Universit£ di Chieti-Pescara "G. d'Annunzio"

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method


J Med Chem 63: 2673-2687 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01963
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173962
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropyls...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)CCCc1ccccc1
Show InChI InChI=1S/C19H26FN3O3S/c1-19(2,17(22)18(24)23-13-15(20)11-16(23)12-21)27(25,26)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
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302n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173975
PNG
((2S,4S)-1-((R)-3-(2-methoxybenzylsulfonyl)-2-amino...)
Show SMILES COc1ccccc1CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-6-4-5-7-15(12)26-3/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
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309n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173984
PNG
((2S,4S)-1-((R)-3-(3-phenoxybenzylsulfonyl)-2-amino...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C23H26FN3O4S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)32(29,30)15-16-7-6-10-20(11-16)31-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
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310n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173970
PNG
((2S,4S)-1-((R)-3-(3-methoxybenzylsulfonyl)-2-amino...)
Show SMILES COc1cccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)c1
Show InChI InChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-5-4-6-15(7-12)26-3/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
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316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173966
PNG
((2S,4S)-1-((R)-2-amino-3-(benzylsulfonyl)-3-methyl...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C17H22FN3O3S/c1-17(2,25(23,24)11-12-6-4-3-5-7-12)15(20)16(22)21-10-13(18)8-14(21)9-19/h3-7,13-15H,8,10-11,20H2,1-2H3/t13-,14-,15+/m0/s1
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324n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173969
PNG
((2S,4S)-1-((R)-3-(4-(benzyloxy)benzylsulfonyl)-2-a...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C24H28FN3O4S/c1-24(2,22(27)23(29)28-14-19(25)12-20(28)13-26)33(30,31)16-18-8-10-21(11-9-18)32-15-17-6-4-3-5-7-17/h3-11,19-20,22H,12,14-16,27H2,1-2H3/t19-,20-,22+/m0/s1
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428n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50173983
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylt...)
Show SMILES CC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C19H26FN3OS/c1-19(2,25-10-6-9-14-7-4-3-5-8-14)17(22)18(24)23-13-15(20)11-16(23)12-21/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
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523n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant DPP2


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173974
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesu...)
Show SMILES Cc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
Show InChI InChI=1S/C18H24FN3O3S/c1-12-4-6-13(7-5-12)11-26(24,25)18(2,3)16(21)17(23)22-10-14(19)8-15(22)9-20/h4-7,14-16H,8,10-11,21H2,1-3H3/t14-,15-,16+/m0/s1
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530n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173980
PNG
((2S,4S)-1-[(R)-2-amino-3-(biphenyl-4-ylmethanesulf...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H26FN3O3S/c1-23(2,21(26)22(28)27-14-19(24)12-20(27)13-25)31(29,30)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-21H,12,14-15,26H2,1-2H3/t19-,20-,21+/m0/s1
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579n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50173977
PNG
((2S,4S)-1-((R)-2-amino-3-(3-(4-fluorophenyl)propyl...)
Show SMILES CC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C19H25F2N3OS/c1-19(2,26-9-3-4-13-5-7-14(20)8-6-13)17(23)18(25)24-12-15(21)10-16(24)11-22/h5-8,15-17H,3-4,9-10,12,23H2,1-2H3/t15-,16-,17+/m0/s1
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701n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant DPP2


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50173961
PNG
((2S,4S)-1-((R)-3-(3-phenoxybenzylthio)-2-amino-3-m...)
Show SMILES CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C23H26FN3O2S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)30-15-16-7-6-10-20(11-16)29-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
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1.07E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant DPP2


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50173972
PNG
((2S,4S)-1-((R)-3-(4-(trifluoromethyl)benzylthio)-2...)
Show SMILES CC(C)(SCc1ccc(cc1)C(F)(F)F)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C18H21F4N3OS/c1-17(2,15(24)16(26)25-9-13(19)7-14(25)8-23)27-10-11-3-5-12(6-4-11)18(20,21)22/h3-6,13-15H,7,9-10,24H2,1-2H3/t13-,14-,15+/m0/s1
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1.13E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant DPP2


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50173971
PNG
(CHEMBL427193 | N-(((R)-3-amino-4-((2S,4S)-2-cyano-...)
Show SMILES CC(=O)NCSC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
Show InChI InChI=1S/C13H21FN4O2S/c1-8(19)17-7-21-13(2,3)11(16)12(20)18-6-9(14)4-10(18)5-15/h9-11H,4,6-7,16H2,1-3H3,(H,17,19)/t9-,10-,11+/m0/s1
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1.28E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant seprase


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50173982
PNG
((2S,4S)-1-((R)-2-amino-3-methyl-3-(pyridin-4-ylmet...)
Show SMILES CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1
Show InChI InChI=1S/C16H21FN4O3S/c1-16(2,25(23,24)10-11-3-5-20-6-4-11)14(19)15(22)21-9-12(17)7-13(21)8-18/h3-6,12-14H,7,9-10,19H2,1-2H3/t12-,13-,14+/m0/s1
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1.28E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human DPP4


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50173981
PNG
((2S,4S)-1-((R)-3-(4-methoxybenzylthio)-2-amino-3-m...)
Show SMILES COc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
Show InChI InChI=1S/C18H24FN3O2S/c1-18(2,25-11-12-4-6-15(24-3)7-5-12)16(21)17(23)22-10-13(19)8-14(22)9-20/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
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3.95E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant DPP2


Bioorg Med Chem Lett 15: 5257-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.050
BindingDB Entry DOI: 10.7270/Q21R6Q2C
More data for this
Ligand-Target Pair
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