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Patent code US8669252

Compile Data Set for Download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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 0.160n/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))		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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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))		BDBM50443347
PNG
(CHEMBL3086041 | US8669252, 28)
Show SMILES Fc1ccc(nc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C29H30BrClFN3O2/c30-21-5-1-19(2-6-21)26-17-24(35-13-15-37-16-14-35)10-11-25(26)29(36)34-28(20-3-7-22(31)8-4-20)27-12-9-23(32)18-33-27/h1-9,12,18,24-26,28H,10-11,13-17H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
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n/an/a 0.950n/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))		BDBM50443353
PNG
(CHEMBL3086036 | US8669252, 14)
Show SMILES Fc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H31BrF2N2O2/c31-23-7-1-20(2-8-23)28-19-26(35-15-17-37-18-16-35)13-14-27(28)30(36)34-29(21-3-9-24(32)10-4-21)22-5-11-25(33)12-6-22/h1-12,26-29H,13-19H2,(H,34,36)/t26-,27-,28+/m1/s1
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n/an/a 1.40n/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))		BDBM119414
PNG
(US8669252, 69)
Show SMILES Fc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccccc1)N1CCOCC1)c1ccncc1 |r|
Show InChI InChI=1S/C29H32FN3O2/c30-24-8-6-22(7-9-24)28(23-12-14-31-15-13-23)32-29(34)26-11-10-25(33-16-18-35-19-17-33)20-27(26)21-4-2-1-3-5-21/h1-9,12-15,25-28H,10-11,16-20H2,(H,32,34)/t25-,26-,27+,28?/m1/s1
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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))		BDBM119412
PNG
(US8669252, 50)
Show SMILES Fc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccccc1F)N1CCOCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H31F3N2O2/c31-22-9-5-20(6-10-22)29(21-7-11-23(32)12-8-21)34-30(36)26-14-13-24(35-15-17-37-18-16-35)19-27(26)25-3-1-2-4-28(25)33/h1-12,24,26-27,29H,13-19H2,(H,34,36)/t24-,26-,27+/m1/s1
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n/an/a 1.70n/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))		BDBM119409
PNG
(US8669252, 9)
Show SMILES FC(F)(F)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H27BrClF3N2O2/c26-18-5-1-16(2-6-18)22-15-20(32-11-13-34-14-12-32)9-10-21(22)24(33)31-23(25(28,29)30)17-3-7-19(27)8-4-17/h1-8,20-23H,9-15H2,(H,31,33)/t20-,21-,22+,23?/m1/s1
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n/an/a 2.10n/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))		BDBM50443354
PNG
(CHEMBL3086035 | US8669252, 23)
Show SMILES Clc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H31BrCl2N2O2/c31-23-7-1-20(2-8-23)28-19-26(35-15-17-37-18-16-35)13-14-27(28)30(36)34-29(21-3-9-24(32)10-4-21)22-5-11-25(33)12-6-22/h1-12,26-29H,13-19H2,(H,34,36)/t26-,27-,28+/m1/s1
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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))		BDBM50443349
PNG
(CHEMBL3086039 | US8669252, 19)
Show SMILES Clc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccncc1Cl |r|
Show InChI InChI=1S/C29H30BrCl2N3O2/c30-21-5-1-19(2-6-21)26-17-23(35-13-15-37-16-14-35)9-10-24(26)29(36)34-28(20-3-7-22(31)8-4-20)25-11-12-33-18-27(25)32/h1-8,11-12,18,23-24,26,28H,9-10,13-17H2,(H,34,36)/t23-,24-,26+,28?/m1/s1
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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))		BDBM119413
PNG
(US8669252, 68)
Show SMILES Fc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(cc1)C#N)N1CCOCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C31H31F2N3O2/c32-25-9-5-23(6-10-25)30(24-7-11-26(33)12-8-24)35-31(37)28-14-13-27(36-15-17-38-18-16-36)19-29(28)22-3-1-21(20-34)2-4-22/h1-12,27-30H,13-19H2,(H,35,37)/t27-,28-,29+/m1/s1
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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))		BDBM50443350
PNG
(CHEMBL3086038 | US8669252, 35)
Show SMILES Cc1cc(ccn1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H33BrClN3O2/c1-20-18-23(12-13-33-20)29(22-4-8-25(32)9-5-22)34-30(36)27-11-10-26(35-14-16-37-17-15-35)19-28(27)21-2-6-24(31)7-3-21/h2-9,12-13,18,26-29H,10-11,14-17,19H2,1H3,(H,34,36)/t26-,27-,28+,29?/m1/s1
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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))		BDBM119410
PNG
(US8669252, 27)
Show SMILES Clc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C31H31BrClN3O2/c32-25-9-5-22(6-10-25)29-19-27(36-15-17-38-18-16-36)13-14-28(29)31(37)35-30(24-7-11-26(33)12-8-24)23-3-1-21(20-34)2-4-23/h1-12,27-30H,13-19H2,(H,35,37)/t27-,28-,29+,30?/m1/s1
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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))		BDBM50443343
PNG
(CHEMBL3086028 | US8669252, 56)
Show SMILES CCN(CC)CC(=O)N[C@@H]1CC[C@H]([C@@H](C1)c1ccc(Br)cc1)C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C32H36BrF2N3O2/c1-3-38(4-2)20-30(39)36-27-17-18-28(29(19-27)21-5-11-24(33)12-6-21)32(40)37-31(22-7-13-25(34)14-8-22)23-9-15-26(35)16-10-23/h5-16,27-29,31H,3-4,17-20H2,1-2H3,(H,36,39)(H,37,40)/t27-,28-,29+/m1/s1
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n/an/a 17n/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
* indicates data uncertainty>20%