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Compile Data Set for Download or QSAR

Found 1420 hits with Last Name = 'graham' and Initial = 'th'   
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
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50443348
PNG
(CHEMBL3086040 | US8669252, 12)
Show SMILES Fc1cc(ccn1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C29H30BrClFN3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
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n/an/a 0.0790n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay


Bioorg Med Chem Lett 23: 6228-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.094
BindingDB Entry DOI: 10.7270/Q2DZ09Q4
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551542
PNG
(US11312719, Example 88)
Show SMILES COc1cc2nc(N)n3nc(nc3c2cc1F)[C@@H]1CC[C@H](C)N(C1)c1cnn(c1)C1CCCC1O |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50443348
PNG
(CHEMBL3086040 | US8669252, 12)
Show SMILES Fc1cc(ccn1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C29H30BrClFN3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibit...


US Patent US8669252 (2014)


BindingDB Entry DOI: 10.7270/Q2J9652X
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50443351
PNG
(CHEMBL3086037 | US8669252, 15)
Show SMILES Clc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccncc1 |r|
Show InChI InChI=1S/C29H31BrClN3O2/c30-23-5-1-20(2-6-23)27-19-25(34-15-17-36-18-16-34)9-10-26(27)29(35)33-28(22-11-13-32-14-12-22)21-3-7-24(31)8-4-21/h1-8,11-14,25-28H,9-10,15-19H2,(H,33,35)/t25-,26-,27+,28?/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibit...


US Patent US8669252 (2014)


BindingDB Entry DOI: 10.7270/Q2J9652X
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM119411
PNG
(US8669252, 43)
Show SMILES Fc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccnc(F)c1 |r|
Show InChI InChI=1S/C29H30BrF2N3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibit...


US Patent US8669252 (2014)


BindingDB Entry DOI: 10.7270/Q2J9652X
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50443351
PNG
(CHEMBL3086037 | US8669252, 15)
Show SMILES Clc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccncc1 |r|
Show InChI InChI=1S/C29H31BrClN3O2/c30-23-5-1-20(2-6-23)27-19-25(34-15-17-36-18-16-34)9-10-26(27)29(35)33-28(22-11-13-32-14-12-22)21-3-7-24(31)8-4-21/h1-8,11-14,25-28H,9-10,15-19H2,(H,33,35)/t25-,26-,27+,28?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay


Bioorg Med Chem Lett 23: 6228-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.094
BindingDB Entry DOI: 10.7270/Q2DZ09Q4
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382899
PNG
(CHEMBL2022787)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1ccc(C)c(Cl)c1 |r|
Show InChI InChI=1S/C31H37ClF2N4O/c1-19-6-8-23(16-27(19)32)38-29(14-20(2)35-38)21-10-12-36(13-11-21)30(39)26-18-37(31(3,4)5)17-25(26)24-9-7-22(33)15-28(24)34/h6-9,14-16,21,25-26H,10-13,17-18H2,1-5H3/t25-,26+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551571
PNG
(US11312719, Example 117)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)[C@@H]1CC[C@H](C)N(C1)c1cn(CC(C)(C)O)nc1C |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551564
PNG
(1-(4-((2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]...)
Show SMILES C[C@H]1CC[C@H](CN1c1cnn(CC(C)(C)O)c1)c1nc2c3cc(F)c(Cl)cc3nc(N)n2n1 |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50383421
PNG
(CHEMBL2031595)
Show SMILES CN(C)[C@]1(C)C[C@@H]([C@H](C1)c1ccc(F)cc1F)C(=O)N1CCC(CC1)c1ccnn1-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C29H32ClF3N4O/c1-29(35(2)3)16-22(21-6-4-19(31)14-26(21)33)23(17-29)28(38)36-12-9-18(10-13-36)27-8-11-34-37(27)20-5-7-25(32)24(30)15-20/h4-8,11,14-15,18,22-23H,9-10,12-13,16-17H2,1-3H3/t22-,23+,29+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 2818-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.077
BindingDB Entry DOI: 10.7270/Q2J967D7
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551543
PNG
(US11312719, Example 89)
Show SMILES COc1cc2nc(N)n3nc(nc3c2cc1F)[C@H]1CC[C@@H](C)N(C1)c1cnn(c1)C1CCCC1O |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382913
PNG
(CHEMBL2023210)
Show SMILES CC(C)(C)N1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC(CC1)c1ccnn1-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C29H32ClF3N4O/c1-29(2,3)36-16-22(21-6-4-19(31)14-26(21)33)23(17-36)28(38)35-12-9-18(10-13-35)27-8-11-34-37(27)20-5-7-25(32)24(30)15-20/h4-8,11,14-15,18,22-23H,9-10,12-13,16-17H2,1-3H3/t22-,23+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382904
PNG
(CHEMBL2022793)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-28(38(35-18)21-6-8-25(31)26(32)15-21)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-5-20(33)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50443348
PNG
(CHEMBL3086040 | US8669252, 12)
Show SMILES Fc1cc(ccn1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C29H30BrClFN3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay


Bioorg Med Chem Lett 23: 6228-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.094
BindingDB Entry DOI: 10.7270/Q2DZ09Q4
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551504
PNG
(US11312719, Example 49)
Show SMILES COc1cc2nc(N)n3nc(nc3c2cc1F)[C@@H]1CC[C@H](C)N(C1)c1cnn(c1)C(C)C(C)(C)O |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551476
PNG
((R)-1-(4-(3-(5-amino-9-fluoro-8-methoxy-[1,2,4]tri...)
Show SMILES COc1cc2nc(N)n3nc(nc3c2cc1F)[C@@H]1CCCN(C1)c1cn(CC(C)(C)O)nc1C1CC1 |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609728
PNG
(CHEMBL5267350)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551576
PNG
(2-(4-((2R or 2S,5R or 5S)-5-(5-amino-9-fluoro-7-me...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)C1CCC(C)N(C1)c1cnn(c1)C(C)(C)CO
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382906
PNG
(CHEMBL2023202)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-27(38(35-18)28-14-20(31)5-8-25(28)32)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-6-21(33)15-26(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2818-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.077
BindingDB Entry DOI: 10.7270/Q2J967D7
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50382913
PNG
(CHEMBL2023210)
Show SMILES CC(C)(C)N1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC(CC1)c1ccnn1-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C29H32ClF3N4O/c1-29(2,3)36-16-22(21-6-4-19(31)14-26(21)33)23(17-36)28(38)35-12-9-18(10-13-35)27-8-11-34-37(27)20-5-7-25(32)24(30)15-20/h4-8,11,14-15,18,22-23H,9-10,12-13,16-17H2,1-3H3/t22-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382906
PNG
(CHEMBL2023202)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-27(38(35-18)28-14-20(31)5-8-25(28)32)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-6-21(33)15-26(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50361786
PNG
(CHEMBL1938522)
Show SMILES Clc1ccc(cc1)C(NC(=O)CCN1CCC(CC1)c1ccccc1)c1ccncc1
Show InChI InChI=1S/C26H28ClN3O/c27-24-8-6-22(7-9-24)26(23-10-15-28-16-11-23)29-25(31)14-19-30-17-12-21(13-18-30)20-4-2-1-3-5-20/h1-11,15-16,21,26H,12-14,17-19H2,(H,29,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 22: 658-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.060
BindingDB Entry DOI: 10.7270/Q2B56K50
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551580
PNG
(US11312719, Example 126 | US11312719, Example 127 ...)
Show SMILES COc1cc2nc(N)n3nc(nc3c2cc1F)C1CCC(C)N(C1)c1cnn(c1)C(C)(C)CO
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551576
PNG
(2-(4-((2R or 2S,5R or 5S)-5-(5-amino-9-fluoro-7-me...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)C1CCC(C)N(C1)c1cnn(c1)C(C)(C)CO
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551540
PNG
((S or R)-3-(4-((R)-3-(5-amino-9-fluoro-7-methoxy-[...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1cn(nc1C)C(C)C(C)(C)O |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551485
PNG
((R)-1-(4-(3-(5-amino-9-fluoro-7-methoxy-[1,2,4]tri...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1cn(CC(C)(C)O)nc1C |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551678
PNG
((2S,3S or 2R,3R)-3-(4-((3R,5S or 3S,5R)-3-(5-amino...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)C1CC(C)CN(C1)c1cn(nc1C)C(C)C(C)O
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TBA

Assay Description
The ability of compounds to antagonize human A2A and A2B adenosine receptors was determined using a kit to measure changes in intracellular cyclic AM...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551666
PNG
((2S,3S or 2R,3R)-3-(4-((3R,5S or 3S,5R)-3-(5-amino...)
Show SMILES CC(O)C(C)n1cc(N2CC(C)CC(C2)c2nc3c4cc(F)cc(F)c4nc(N)n3n2)c(C)n1
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TBA

Assay Description
The ability of compounds to antagonize human A2A and A2B adenosine receptors was determined using a kit to measure changes in intracellular cyclic AM...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551678
PNG
((2S,3S or 2R,3R)-3-(4-((3R,5S or 3S,5R)-3-(5-amino...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)C1CC(C)CN(C1)c1cn(nc1C)C(C)C(C)O
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TBA

Assay Description
The ability of compounds to antagonize human A2A and A2B adenosine receptors was determined using a kit to measure changes in intracellular cyclic AM...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551540
PNG
((S or R)-3-(4-((R)-3-(5-amino-9-fluoro-7-methoxy-[...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1cn(nc1C)C(C)C(C)(C)O |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50382906
PNG
(CHEMBL2023202)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-27(38(35-18)28-14-20(31)5-8-25(28)32)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-6-21(33)15-26(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 2818-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.077
BindingDB Entry DOI: 10.7270/Q2J967D7
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382905
PNG
(CHEMBL2022794)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-28(38(35-18)27-8-5-20(31)14-25(27)32)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-6-21(33)15-26(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551524
PNG
(1-(4-((3R,5S or 3S,5R)-3-(5-amino-9-fluoro-7-metho...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)C1CC(F)CN(C1)c1cn(CC(C)(C)O)nc1C
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551566
PNG
(1-(4-((2S,5R)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]...)
Show SMILES C[C@H]1CC[C@H](CN1c1cnn(CC(C)(C)O)c1)c1nc2c3cc(F)c(C)cc3nc(N)n2n1 |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50383421
PNG
(CHEMBL2031595)
Show SMILES CN(C)[C@]1(C)C[C@@H]([C@H](C1)c1ccc(F)cc1F)C(=O)N1CCC(CC1)c1ccnn1-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C29H32ClF3N4O/c1-29(35(2)3)16-22(21-6-4-19(31)14-26(21)33)23(17-29)28(38)36-12-9-18(10-13-36)27-8-11-34-37(27)20-5-7-25(32)24(30)15-20/h4-8,11,14-15,18,22-23H,9-10,12-13,16-17H2,1-3H3/t22-,23+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2818-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.077
BindingDB Entry DOI: 10.7270/Q2J967D7
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50361774
PNG
(CHEMBL1938510)
Show SMILES C[C@H]([C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C32H33ClN4O2/c1-21(22-9-11-24(12-10-22)23-7-5-4-6-8-23)28(37-31(39)32(2,3)34)30(38)36-29(26-17-19-35-20-18-26)25-13-15-27(33)16-14-25/h4-21,28-29H,34H2,1-3H3,(H,36,38)(H,37,39)/t21-,28-,29?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 22: 658-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.060
BindingDB Entry DOI: 10.7270/Q2B56K50
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609741
PNG
(CHEMBL5284341)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50383427
PNG
(CHEMBL2031588)
Show SMILES CN(C)[C@]1(C)C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC(CC1)c1cc(C)nn1-c1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-27(38(35-18)28-14-20(31)5-8-25(28)32)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-6-21(33)15-26(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 2818-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.077
BindingDB Entry DOI: 10.7270/Q2J967D7
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50382906
PNG
(CHEMBL2023202)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C30H34Cl2F2N4O/c1-18-13-27(38(35-18)28-14-20(31)5-8-25(28)32)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-6-21(33)15-26(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50383425
PNG
(CHEMBL2031590)
Show SMILES CN(C)[C@]1(C)C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC(CC1)c1cc(C)nn1-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 2818-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.077
BindingDB Entry DOI: 10.7270/Q2J967D7
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382912
PNG
(CHEMBL2023209 | US8569299, 4)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382910
PNG
(CHEMBL2023207)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1ccc(Cl)cc1F |r|
Show InChI InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)27-8-5-20(31)14-26(27)34)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-6-21(32)15-25(22)33/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 2811-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.075
BindingDB Entry DOI: 10.7270/Q2T154PX
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50382912
PNG
(CHEMBL2023209 | US8569299, 4)
Show SMILES Cc1cc(C2CCN(CC2)C(=O)[C@@H]2CN(C[C@H]2c2ccc(F)cc2F)C(C)(C)C)n(n1)-c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C30H34ClF3N4O/c1-18-13-28(38(35-18)21-6-8-26(33)25(31)15-21)19-9-11-36(12-10-19)29(39)24-17-37(30(2,3)4)16-23(24)22-7-5-20(32)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
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n/an/a 0.5n/an/an/an/a5.537



Merck Sharp & Dohme Corp

US Patent


Assay Description
The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compo...


US Patent US8569299 (2013)


BindingDB Entry DOI: 10.7270/Q2K9365V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551643
PNG
((2S,3S or 2R,3R)-3-(4-((R)-3-(5-amino-9-fluoro-7- ...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1cn(nc1C)C(C)C(C)O |r|
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TBA

Assay Description
The ability of compounds to antagonize human A2A and A2B adenosine receptors was determined using a kit to measure changes in intracellular cyclic AM...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551666
PNG
((2S,3S or 2R,3R)-3-(4-((3R,5S or 3S,5R)-3-(5-amino...)
Show SMILES CC(O)C(C)n1cc(N2CC(C)CC(C2)c2nc3c4cc(F)cc(F)c4nc(N)n3n2)c(C)n1
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The ability of compounds to antagonize human A2A and A2B adenosine receptors was determined using a kit to measure changes in intracellular cyclic AM...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551464
PNG
((R)-1-(4-(3-(5-amino-9-fluoro-8-methoxy-[1,2,4]tri...)
Show SMILES COc1cc2nc(N)n3nc(nc3c2cc1F)[C@@H]1CCCN(C1)c1cn(CC(C)(C)O)nc1C |r|
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TBA

Assay Description
148 μL (5 μg/mL) membranes (Perkin Elmer, Cat. No. RBHA2aM400UA) and 2 μL compounds of the invention to be tested (test compound) were...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM551674
PNG
((2S,3S or 2R,3R)-3-(4-((3R,5S or 3S,5R)-3-(5-amino...)
Show SMILES COc1cc(F)cc2c3nc(nn3c(N)nc12)C1CC(C)CN(C1)c1cnn(C(C)C(C)O)c1C
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The ability of compounds to antagonize human A2A and A2B adenosine receptors was determined using a kit to measure changes in intracellular cyclic AM...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SZ0
More data for this
Ligand-Target Pair
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