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Compile Data Set for Download or QSAR

Found 498 hits with Last Name = 'hampton' and Initial = 'c'   
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
Calpain-1


(Sus scrofa (pig))
BDBM50326300
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc12 |r|
Show InChI InChI=1S/C28H38N8O6/c1-5-19(32-25(38)20(14-17(2)3)33-28(40)42-15-18-10-7-6-8-11-18)22(37)26(39)30-12-9-13-36-16-31-21-23(29)34-27(41-4)35-24(21)36/h6-8,10-11,16-17,19-20H,5,9,12-15H2,1-4H3,(H,30,39)(H,32,38)(H,33,40)(H2,29,34,35)/t19?,20-/m0/s1
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23n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326298
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1 |r|
Show InChI InChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1
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41n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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41n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326303
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19?,20-/m0/s1
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53n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326304
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C32H38N8O5/c1-21(2)16-25(39-32(44)45-18-23-12-7-4-8-13-23)30(42)38-24(17-22-10-5-3-6-11-22)27(41)31(43)34-14-9-15-40-20-37-26-28(33)35-19-36-29(26)40/h3-8,10-13,19-21,24-25H,9,14-18H2,1-2H3,(H,34,43)(H,38,42)(H,39,44)(H2,33,35,36)/t24?,25-/m0/s1
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55n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326304
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C32H38N8O5/c1-21(2)16-25(39-32(44)45-18-23-12-7-4-8-13-23)30(42)38-24(17-22-10-5-3-6-11-22)27(41)31(43)34-14-9-15-40-20-37-26-28(33)35-19-36-29(26)40/h3-8,10-13,19-21,24-25H,9,14-18H2,1-2H3,(H,34,43)(H,38,42)(H,39,44)(H2,33,35,36)/t24?,25-/m0/s1
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68n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326303
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19?,20-/m0/s1
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70n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326300
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc12 |r|
Show InChI InChI=1S/C28H38N8O6/c1-5-19(32-25(38)20(14-17(2)3)33-28(40)42-15-18-10-7-6-8-11-18)22(37)26(39)30-12-9-13-36-16-31-21-23(29)34-27(41-4)35-24(21)36/h6-8,10-11,16-17,19-20H,5,9,12-15H2,1-4H3,(H,30,39)(H,32,38)(H,33,40)(H2,29,34,35)/t19?,20-/m0/s1
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77n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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150n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326299
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O |r|
Show InChI InChI=1S/C26H36N6O6/c1-4-19(22(33)24(35)28-12-8-13-32-14-11-21(27)31-25(32)36)29-23(34)20(15-17(2)3)30-26(37)38-16-18-9-6-5-7-10-18/h5-7,9-11,14,17,19-20H,4,8,12-13,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,37)(H2,27,31,36)/t19?,20-/m0/s1
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165n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326298
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1 |r|
Show InChI InChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1
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209n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326306
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C |r|
Show InChI InChI=1S/C29H40N4O5/c1-21(2)18-25(32-29(37)38-20-23-14-9-6-10-15-23)27(35)31-24(19-22-12-7-5-8-13-22)26(34)28(36)30-16-11-17-33(3)4/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)/t24?,25-/m0/s1
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226n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326302
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 |r|
Show InChI InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1
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286n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326301
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O |r|
Show InChI InChI=1S/C31H38N6O6/c1-21(2)18-25(35-31(42)43-20-23-12-7-4-8-13-23)28(39)34-24(19-22-10-5-3-6-11-22)27(38)29(40)33-15-9-16-37-17-14-26(32)36-30(37)41/h3-8,10-14,17,21,24-25H,9,15-16,18-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,42)(H2,32,36,41)/t24?,25-/m0/s1
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438n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326301
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O |r|
Show InChI InChI=1S/C31H38N6O6/c1-21(2)18-25(35-31(42)43-20-23-12-7-4-8-13-23)28(39)34-24(19-22-10-5-3-6-11-22)27(38)29(40)33-15-9-16-37-17-14-26(32)36-30(37)41/h3-8,10-14,17,21,24-25H,9,15-16,18-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,42)(H2,32,36,41)/t24?,25-/m0/s1
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440n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326301
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O |r|
Show InChI InChI=1S/C31H38N6O6/c1-21(2)18-25(35-31(42)43-20-23-12-7-4-8-13-23)28(39)34-24(19-22-10-5-3-6-11-22)27(38)29(40)33-15-9-16-37-17-14-26(32)36-30(37)41/h3-8,10-14,17,21,24-25H,9,15-16,18-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,42)(H2,32,36,41)/t24?,25-/m0/s1
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480n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326302
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 |r|
Show InChI InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1
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640n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326305
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(2-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCN(C)C |r|
Show InChI InChI=1S/C28H38N4O5/c1-20(2)17-24(31-28(36)37-19-22-13-9-6-10-14-22)26(34)30-23(18-21-11-7-5-8-12-21)25(33)27(35)29-15-16-32(3)4/h5-14,20,23-24H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t23?,24-/m0/s1
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711n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326299
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O |r|
Show InChI InChI=1S/C26H36N6O6/c1-4-19(22(33)24(35)28-12-8-13-32-14-11-21(27)31-25(32)36)29-23(34)20(15-17(2)3)30-26(37)38-16-18-9-6-5-7-10-18/h5-7,9-11,14,17,19-20H,4,8,12-13,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,37)(H2,27,31,36)/t19?,20-/m0/s1
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750n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326303
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19?,20-/m0/s1
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800n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326306
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C |r|
Show InChI InChI=1S/C29H40N4O5/c1-21(2)18-25(32-29(37)38-20-23-14-9-6-10-15-23)27(35)31-24(19-22-12-7-5-8-13-22)26(34)28(36)30-16-11-17-33(3)4/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)/t24?,25-/m0/s1
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844n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326300
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc12 |r|
Show InChI InChI=1S/C28H38N8O6/c1-5-19(32-25(38)20(14-17(2)3)33-28(40)42-15-18-10-7-6-8-11-18)22(37)26(39)30-12-9-13-36-16-31-21-23(29)34-27(41-4)35-24(21)36/h6-8,10-11,16-17,19-20H,5,9,12-15H2,1-4H3,(H,30,39)(H,32,38)(H,33,40)(H2,29,34,35)/t19?,20-/m0/s1
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880n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326299
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-amino-...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O |r|
Show InChI InChI=1S/C26H36N6O6/c1-4-19(22(33)24(35)28-12-8-13-32-14-11-21(27)31-25(32)36)29-23(34)20(15-17(2)3)30-26(37)38-16-18-9-6-5-7-10-18/h5-7,9-11,14,17,19-20H,4,8,12-13,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,37)(H2,27,31,36)/t19?,20-/m0/s1
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1.14E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50326307
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 |r|
Show InChI InChI=1S/C32H45N5O5/c1-24(2)21-28(35-32(41)42-23-26-13-8-5-9-14-26)30(39)34-27(22-25-11-6-4-7-12-25)29(38)31(40)33-15-10-16-37-19-17-36(3)18-20-37/h4-9,11-14,24,27-28H,10,15-23H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t27?,28-/m0/s1
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1.37E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326302
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 |r|
Show InChI InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1
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1.42E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326304
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C32H38N8O5/c1-21(2)16-25(39-32(44)45-18-23-12-7-4-8-13-23)30(42)38-24(17-22-10-5-3-6-11-22)27(41)31(43)34-14-9-15-40-20-37-26-28(33)35-19-36-29(26)40/h3-8,10-13,19-21,24-25H,9,14-18H2,1-2H3,(H,34,43)(H,38,42)(H,39,44)(H2,33,35,36)/t24?,25-/m0/s1
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1.75E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326298
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-...)
Show SMILES COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1 |r|
Show InChI InChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1
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2.34E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326305
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(2-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCN(C)C |r|
Show InChI InChI=1S/C28H38N4O5/c1-20(2)17-24(31-28(36)37-19-22-13-9-6-10-14-22)26(34)30-23(18-21-11-7-5-8-12-21)25(33)27(35)29-15-16-32(3)4/h5-14,20,23-24H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t23?,24-/m0/s1
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3.52E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Calpain 2


(Sus scrofa)
BDBM50326307
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 |r|
Show InChI InChI=1S/C32H45N5O5/c1-24(2)21-28(35-32(41)42-23-26-13-8-5-9-14-26)30(39)34-27(22-25-11-6-4-7-12-25)29(38)31(40)33-15-10-16-37-19-17-36(3)18-20-37/h4-9,11-14,24,27-28H,10,15-23H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t27?,28-/m0/s1
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6.36E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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6.90E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326306
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C |r|
Show InChI InChI=1S/C29H40N4O5/c1-21(2)18-25(32-29(37)38-20-23-14-9-6-10-15-23)27(35)31-24(19-22-12-7-5-8-13-22)26(34)28(36)30-16-11-17-33(3)4/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)/t24?,25-/m0/s1
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7.55E+4n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326307
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(4-methyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1 |r|
Show InChI InChI=1S/C32H45N5O5/c1-24(2)21-28(35-32(41)42-23-26-13-8-5-9-14-26)30(39)34-27(22-25-11-6-4-7-12-25)29(38)31(40)33-15-10-16-37-19-17-36(3)18-20-37/h4-9,11-14,24,27-28H,10,15-23H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t27?,28-/m0/s1
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1.11E+5n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50326305
PNG
(3-(Benzyloxycarbonyl-L-leucylamino)-N-(2-(dimethyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCN(C)C |r|
Show InChI InChI=1S/C28H38N4O5/c1-20(2)17-24(31-28(36)37-19-22-13-9-6-10-14-22)26(34)30-23(18-21-11-7-5-8-12-21)25(33)27(35)29-15-16-32(3)4/h5-14,20,23-24H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t23?,24-/m0/s1
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4.75E+5n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
BindingDB Entry DOI: 10.7270/Q2KS6RR2
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249205
PNG
(CHEMBL4062753)
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n/an/a 4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249244
PNG
(CHEMBL4103004)
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n/an/a 5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249205
PNG
(CHEMBL4062753)
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n/an/a 8n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249227
PNG
(CHEMBL4095422)
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n/an/a 8n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391789
PNG
(CHEMBL2146757)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-18(2-4-20)9-11-23-13-15-24(16-14-23)12-10-19-5-7-21(8-6-19)25(26)27/h1-8H,9-16H2
PDB
MMDB

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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50249299
PNG
(CHEMBL4093627)
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n/an/a 9.5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50121345
PNG
(CHEMBL3622104 | US9751881, Example 1)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C25H26N4O4/c1-16-18(3-4-19-20(16)14-33-24(19)32)21(30)13-28-8-6-25(7-9-28)10-23(31)29(15-25)22-5-2-17(11-26)12-27-22/h2-5,12,21,30H,6-10,13-15H2,1H3/t21-/s2
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235201
PNG
(CHEMBL4066423)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2cncc(c2)C#N)CC1 |r|
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50121344
PNG
(CHEMBL3622105 | US9751881, Example 3)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C25H28N4O3/c1-17-19(3-4-20-21(17)15-32-24(20)31)22(30)14-28-9-6-25(7-10-28)8-11-29(16-25)23-5-2-18(12-26)13-27-23/h2-5,13,22,30H,6-11,14-16H2,1H3/t22-/s2
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235202
PNG
(CHEMBL4079335)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2cncc(c2)C#N)CC1 |r|
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n/an/a 10n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity


Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249241
PNG
(CHEMBL4092262)
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n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249216
PNG
(CHEMBL4075906)
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n/an/a 12n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249244
PNG
(CHEMBL4103004)
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n/an/a 14n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
UniProtKB/SwissProt

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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
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