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Compile Data Set for Download or QSAR

Found 1096 hits with Last Name = 'chatterjee' and Initial = 'ak'   
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
Replicase polyprotein 1ab


(BtCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.0330n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.120n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.270n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(PEDV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-OC43)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.510n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.740n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-NL63)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.770n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-HKU1)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 0.850n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19622
PNG
((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...)
Show SMILES COc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1 |r|
Show InChI InChI=1S/C26H33ClN4O3/c1-17(16-28-19-11-13-20(33-2)14-12-19)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)34-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
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 1 -53.4n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(MHV-A59)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19610
PNG
((2S)-N-[(2S)-1-[(4-methoxyphenyl)amino]propan-2-yl...)
Show SMILES COc1ccc(NC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 |r|
Show InChI InChI=1S/C24H33N3O3/c1-16(2)13-22(27-23(28)19-8-6-7-17(3)14-19)24(29)26-18(4)15-25-20-9-11-21(30-5)12-10-20/h6-12,14,16,18,22,25H,13,15H2,1-5H3,(H,26,29)(H,27,28)/t18-,22-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19600
PNG
((2S)-N-[(2R,3R)-3-(benzyloxy)-1-(5-fluoro-2,3-dihy...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](CN1CCc2cc(F)ccc12)[C@@H](C)OCc1ccccc1 |r|
Show InChI InChI=1S/C37H46FN3O4/c1-26(45-25-28-12-7-4-8-13-28)34(24-41-21-20-29-22-31(38)17-19-35(29)41)40-37(43)33(18-16-27-10-5-3-6-11-27)39-36(42)30-14-9-15-32(23-30)44-2/h4,7-9,12-15,17,19,22-23,26-27,33-34H,3,5-6,10-11,16,18,20-21,24-25H2,1-2H3,(H,39,42)(H,40,43)/t26-,33+,34-/m1/s1
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 2n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19627
PNG
((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...)
Show SMILES C[C@@H](CN1CC(C)(C)c2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r|
Show InChI InChI=1S/C29H36ClFN4O2/c1-18(16-35-17-29(2,3)21-15-20(31)12-13-25(21)35)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/m0/s1
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 3 -50.6n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(IBV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...

bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19716
PNG
((2S)-3-cyclohexyl-N-[(2S)-4-methanesulfonyl-1-{[4-...)
Show SMILES CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C26H39F3N4O6S/c1-40(36,37)16-11-21(18-30-20-7-9-22(10-8-20)39-26(27,28)29)31-24(34)23(17-19-5-3-2-4-6-19)32-25(35)33-12-14-38-15-13-33/h7-10,19,21,23,30H,2-6,11-18H2,1H3,(H,31,34)(H,32,35)/t21-,23-/m0/s1
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 4n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19606
PNG
((2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@@H](CCN1CCOCC1)CN1CCc2cc(F)ccc12 |r|
Show InChI InChI=1S/C34H47FN4O4/c1-42-30-9-5-8-27(23-30)33(40)37-31(12-10-25-6-3-2-4-7-25)34(41)36-29(15-16-38-18-20-43-21-19-38)24-39-17-14-26-22-28(35)11-13-32(26)39/h5,8-9,11,13,22-23,25,29,31H,2-4,6-7,10,12,14-21,24H2,1H3,(H,36,41)(H,37,40)/t29-,31-/m0/s1
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 5n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19631
PNG
((2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(2R)-1-(benzy...)
Show SMILES Fc1ccc2N(C[C@H](COCc3ccccc3)NC(=O)[C@H](CC3CCCCC3)Nc3nc4ccccc4o3)CCc2c1 |r|
Show InChI InChI=1S/C34H39FN4O3/c35-27-15-16-31-26(20-27)17-18-39(31)21-28(23-41-22-25-11-5-2-6-12-25)36-33(40)30(19-24-9-3-1-4-10-24)38-34-37-29-13-7-8-14-32(29)42-34/h2,5-8,11-16,20,24,28,30H,1,3-4,9-10,17-19,21-23H2,(H,36,40)(H,37,38)/t28-,30+/m1/s1
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 5 -49.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19649
PNG
((2R)-2-(cyclohexylmethyl)-N-[(2S)-4-methanesulfony...)
Show SMILES CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H40F3N3O6S/c1-40(36,37)16-11-23(19-31-22-7-9-24(10-8-22)39-27(28,29)30)32-26(35)21(17-20-5-3-2-4-6-20)18-25(34)33-12-14-38-15-13-33/h7-10,20-21,23,31H,2-6,11-19H2,1H3,(H,32,35)/t21-,23+/m1/s1
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 5 -49.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 17: 2899-903 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.049
BindingDB Entry DOI: 10.7270/Q2K64GBR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19716
PNG
((2S)-3-cyclohexyl-N-[(2S)-4-methanesulfonyl-1-{[4-...)
Show SMILES CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C26H39F3N4O6S/c1-40(36,37)16-11-21(18-30-20-7-9-22(10-8-20)39-26(27,28)29)31-24(34)23(17-19-5-3-2-4-6-19)32-25(35)33-12-14-38-15-13-33/h7-10,19,21,23,30H,2-6,11-18H2,1H3,(H,31,34)(H,32,35)/t21-,23-/m0/s1
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 5 -49.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19715
PNG
((2S)-3-cyclohexyl-2-(morpholin-4-ylcarbonylamino)-...)
Show SMILES CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1
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 6n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19704
PNG
((2S)-3-cyclohexyl-2-(furan-3-ylformamido)-N-(2-{[4...)
Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccoc2)cc1 |r|
Show InChI InChI=1S/C23H28F3N3O4/c24-23(25,26)33-19-8-6-18(7-9-19)27-11-12-28-22(31)20(14-16-4-2-1-3-5-16)29-21(30)17-10-13-32-15-17/h6-10,13,15-16,20,27H,1-5,11-12,14H2,(H,28,31)(H,29,30)/t20-/m0/s1
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 6 -48.8n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19612
PNG
((3S)-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-[(2S...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CN1CCc2cc(F)ccc12)CC(O)=O |r|
Show InChI InChI=1S/C27H34FN3O5/c1-27(2,3)15-22(30-25(34)18-6-5-7-21(13-18)36-4)26(35)29-20(14-24(32)33)16-31-11-10-17-12-19(28)8-9-23(17)31/h5-9,12-13,20,22H,10-11,14-16H2,1-4H3,(H,29,35)(H,30,34)(H,32,33)/t20-,22-/m0/s1
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 6 -48.8n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19606
PNG
((2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@@H](CCN1CCOCC1)CN1CCc2cc(F)ccc12 |r|
Show InChI InChI=1S/C34H47FN4O4/c1-42-30-9-5-8-27(23-30)33(40)37-31(12-10-25-6-3-2-4-7-25)34(41)36-29(15-16-38-18-20-43-21-19-38)24-39-17-14-26-22-28(35)11-13-32(26)39/h5,8-9,11,13,22-23,25,29,31H,2-4,6-7,10,12,14-21,24H2,1H3,(H,36,41)(H,37,40)/t29-,31-/m0/s1
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 7 -48.4n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19603
PNG
((2S)-4-cyclohexyl-N-[(2R,3R)-1-(5-fluoro-2,3-dihyd...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](CN1CCc2cc(F)ccc12)[C@@H](C)O |r|
Show InChI InChI=1S/C30H40FN3O4/c1-20(35)27(19-34-16-15-22-17-24(31)12-14-28(22)34)33-30(37)26(13-11-21-7-4-3-5-8-21)32-29(36)23-9-6-10-25(18-23)38-2/h6,9-10,12,14,17-18,20-21,26-27,35H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,32,36)(H,33,37)/t20-,26+,27-/m1/s1
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 8 -48.1n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19682
PNG
((2S)-3-cyclohexyl-1-(morpholin-4-yl)-1-oxopropan-2...)
Show SMILES CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C26H38F3N3O5/c1-18(2)22(17-30-20-8-10-21(11-9-20)37-26(27,28)29)31-25(34)36-23(16-19-6-4-3-5-7-19)24(33)32-12-14-35-15-13-32/h8-11,18-19,22-23,30H,3-7,12-17H2,1-2H3,(H,31,34)/t22-,23+/m1/s1
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 8 -48.1n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5107-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.032
BindingDB Entry DOI: 10.7270/Q2FF3QM1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19679
PNG
((2S)-3-cyclohexyl-1-(morpholin-4-yl)-1-oxopropan-2...)
Show SMILES Fc1ccc2N(C[C@H](COCc3ccccc3)NC(=O)O[C@@H](CC3CCCCC3)C(=O)N3CCOCC3)CCc2c1 |r|
Show InChI InChI=1S/C32H42FN3O5/c33-27-11-12-29-26(20-27)13-14-36(29)21-28(23-40-22-25-9-5-2-6-10-25)34-32(38)41-30(19-24-7-3-1-4-8-24)31(37)35-15-17-39-18-16-35/h2,5-6,9-12,20,24,28,30H,1,3-4,7-8,13-19,21-23H2,(H,34,38)/t28-,30+/m1/s1
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 8 -48.1n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5107-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.032
BindingDB Entry DOI: 10.7270/Q2FF3QM1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19592
PNG
((2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethy...)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(C)c1)C(=O)NCCN1CCc2cc(F)ccc12 |r|
Show InChI InChI=1S/C24H30FN3O2/c1-16(2)13-21(27-23(29)19-6-4-5-17(3)14-19)24(30)26-10-12-28-11-9-18-15-20(25)7-8-22(18)28/h4-8,14-16,21H,9-13H2,1-3H3,(H,26,30)(H,27,29)/t21-/m0/s1
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 11n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19700
PNG
((2S)-3-cyclohexyl-N-(2-{[4-(trifluoromethoxy)pheny...)
Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(o2)-c2cccc(c2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C30H31F6N3O4/c31-29(32,33)21-8-4-7-20(18-21)25-13-14-26(42-25)28(41)39-24(17-19-5-2-1-3-6-19)27(40)38-16-15-37-22-9-11-23(12-10-22)43-30(34,35)36/h4,7-14,18-19,24,37H,1-3,5-6,15-17H2,(H,38,40)(H,39,41)/t24-/m0/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19714
PNG
((2S)-3-cyclohexyl-2-(morpholin-4-ylcarbonylamino)-...)
Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C24H35F3N4O4/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-22(32)21(15-18-5-3-2-4-6-18)30-23(33)31-11-13-34-14-12-31/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-/m0/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19623
PNG
((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...)
Show SMILES C[C@@H](CNc1ccc(cc1)S(C)(=O)=O)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r|
Show InChI InChI=1S/C26H33ClN4O4S/c1-17(16-28-19-11-13-20(14-12-19)36(2,33)34)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)35-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19726
PNG
((2S)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-3,3-dimethyl...)
Show SMILES C[C@@H](CN1CC(C)(C)c2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H41FN4O3/c1-19(17-32-18-27(2,3)22-16-21(28)9-10-24(22)32)29-25(33)23(15-20-7-5-4-6-8-20)30-26(34)31-11-13-35-14-12-31/h9-10,16,19-20,23H,4-8,11-15,17-18H2,1-3H3,(H,29,33)(H,30,34)/t19-,23-/m0/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19646
PNG
((2R)-2-(cyclohexylmethyl)-N-[(2S)-3-methyl-1-{[4-(...)
Show SMILES CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H40F3N3O4/c1-19(2)24(18-31-22-8-10-23(11-9-22)37-27(28,29)30)32-26(35)21(16-20-6-4-3-5-7-20)17-25(34)33-12-14-36-15-13-33/h8-11,19-21,24,31H,3-7,12-18H2,1-2H3,(H,32,35)/t21-,24-/m1/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 17: 2899-903 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.049
BindingDB Entry DOI: 10.7270/Q2K64GBR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19655
PNG
((2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-{[4...)
Show SMILES CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H40F3N3O4/c1-19(2)24(18-31-22-9-11-23(12-10-22)37-27(28,29)30)32-26(35)21(8-7-20-5-3-4-6-20)17-25(34)33-13-15-36-16-14-33/h9-12,19-21,24,31H,3-8,13-18H2,1-2H3,(H,32,35)/t21-,24-/m1/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 17: 2899-903 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.049
BindingDB Entry DOI: 10.7270/Q2K64GBR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19715
PNG
((2S)-3-cyclohexyl-2-(morpholin-4-ylcarbonylamino)-...)
Show SMILES CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1
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 11 -47.3n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19712
PNG
((2S)-3-cyclohexyl-2-(oxan-4-ylformamido)-N-[(2S)-1...)
Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1 |r|
Show InChI InChI=1S/C25H36F3N3O4/c1-17(16-29-20-7-9-21(10-8-20)35-25(26,27)28)30-24(33)22(15-18-5-3-2-4-6-18)31-23(32)19-11-13-34-14-12-19/h7-10,17-19,22,29H,2-6,11-16H2,1H3,(H,30,33)(H,31,32)/t17-,22-/m0/s1
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 12 -47.0n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19713
PNG
(arylaminoethyl amide deriv. 27 | oxan-4-yl N-[(1S)...)
Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCOCC1 |r|
Show InChI InChI=1S/C25H36F3N3O5/c1-17(16-29-19-7-9-21(10-8-19)36-25(26,27)28)30-23(32)22(15-18-5-3-2-4-6-18)31-24(33)35-20-11-13-34-14-12-20/h7-10,17-18,20,22,29H,2-6,11-16H2,1H3,(H,30,32)(H,31,33)/t17-,22-/m0/s1
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 12 -47.0n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19634
PNG
((3S)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cycloh...)
Show SMILES OC(=O)C[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 |r|
Show InChI InChI=1S/C28H33FN4O4/c29-20-10-11-24-19(15-20)12-13-33(24)17-21(16-26(34)35)30-27(36)23(14-18-6-2-1-3-7-18)32-28-31-22-8-4-5-9-25(22)37-28/h4-5,8-11,15,18,21,23H,1-3,6-7,12-14,16-17H2,(H,30,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1
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 12 -47.0n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
More data for this
Ligand-Target Pair
Prostasin


(Homo sapiens (Human))		BDBM50246998
PNG
(CHEMBL505558 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C43H46ClN5O7/c44-32-21-18-31(19-22-32)27-54-33-25-37(40(51)46-35(16-9-10-24-45)39(50)41-47-34-15-7-8-17-38(34)56-41)49(26-33)42(52)36(23-20-29-11-3-1-4-12-29)48-43(53)55-28-30-13-5-2-6-14-30/h1-8,11-15,17-19,21-22,33,35-37H,9-10,16,20,23-28,45H2,(H,46,51)(H,48,53)/t33-,35+,36-,37+/m1/s1
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 12n/an/an/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Binding affinity to human prostasin

Bioorg Med Chem Lett 18: 5895-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.029
BindingDB Entry DOI: 10.7270/Q2959HD4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19653
PNG
((2R)-2-(cyclopentylmethyl)-4-(morpholin-4-yl)-4-ox...)
Show SMILES CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)CC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C26H38F3N3O4/c1-2-5-22(18-30-21-8-10-23(11-9-21)36-26(27,28)29)31-25(34)20(16-19-6-3-4-7-19)17-24(33)32-12-14-35-15-13-32/h8-11,19-20,22,30H,2-7,12-18H2,1H3,(H,31,34)/t20-,22+/m1/s1
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 12 -47.0n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 17: 2899-903 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.049
BindingDB Entry DOI: 10.7270/Q2K64GBR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19722
PNG
((2R)-3-(benzylsulfanyl)-2-(morpholin-4-ylcarbonyla...)
Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C25H31F3N4O4S/c1-18(15-29-20-7-9-21(10-8-20)36-25(26,27)28)30-23(33)22(17-37-16-19-5-3-2-4-6-19)31-24(34)32-11-13-35-14-12-32/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1
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 12 -47.0n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 5112-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.033
BindingDB Entry DOI: 10.7270/Q29P2ZXR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19645
PNG
((2R)-2-(cyclohexylmethyl)-4-(morpholin-4-yl)-4-oxo...)
Show SMILES CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H40F3N3O4/c1-2-6-23(19-31-22-9-11-24(12-10-22)37-27(28,29)30)32-26(35)21(17-20-7-4-3-5-8-20)18-25(34)33-13-15-36-16-14-33/h9-12,20-21,23,31H,2-8,13-19H2,1H3,(H,32,35)/t21-,23+/m1/s1
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 13 -46.8n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 17: 2899-903 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.049
BindingDB Entry DOI: 10.7270/Q2K64GBR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19594
PNG
((2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](CN1CCc2cc(F)ccc12)C(C)C |r|
Show InChI InChI=1S/C31H42FN3O3/c1-21(2)28(20-35-17-16-23-18-25(32)13-15-29(23)35)34-31(37)27(14-12-22-8-5-4-6-9-22)33-30(36)24-10-7-11-26(19-24)38-3/h7,10-11,13,15,18-19,21-22,27-28H,4-6,8-9,12,14,16-17,20H2,1-3H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
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 14 -46.6n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19586
PNG
((2S)-N-{2-[(4-methoxy-2,6-dimethylphenyl)amino]eth...)
Show SMILES COc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1 |r|
Show InChI InChI=1S/C25H35N3O3/c1-16(2)12-22(28-24(29)20-9-7-8-17(3)13-20)25(30)27-11-10-26-23-18(4)14-21(31-6)15-19(23)5/h7-9,13-16,22,26H,10-12H2,1-6H3,(H,27,30)(H,28,29)/t22-/m0/s1
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 14n/an/an/an/an/an/an/an/a



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19662
PNG
((2R)-N-[(2S)-3-methyl-1-{[4-(trifluoromethoxy)phen...)
Show SMILES CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H38F3N3O4/c1-21(2)26(20-33-24-11-13-25(14-12-24)39-29(30,31)32)34-28(37)23(10-6-9-22-7-4-3-5-8-22)19-27(36)35-15-17-38-18-16-35/h3-5,7-8,11-14,21,23,26,33H,6,9-10,15-20H2,1-2H3,(H,34,37)/t23-,26-/m1/s1
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 14 -46.6n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 17: 2899-903 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.049
BindingDB Entry DOI: 10.7270/Q2K64GBR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19604
PNG
((2S)-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN1CCc2cc(F)ccc12 |r|
Show InChI InChI=1S/C28H38FN3O5S/c1-28(2,3)17-24(31-26(33)20-7-6-8-23(16-20)37-4)27(34)30-22(12-14-38(5,35)36)18-32-13-11-19-15-21(29)9-10-25(19)32/h6-10,15-16,22,24H,11-14,17-18H2,1-5H3,(H,30,34)(H,31,33)/t22-,24-/m0/s1
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 14 -46.6n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19600
PNG
((2S)-N-[(2R,3R)-3-(benzyloxy)-1-(5-fluoro-2,3-dihy...)
Show SMILES COc1cccc(c1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](CN1CCc2cc(F)ccc12)[C@@H](C)OCc1ccccc1 |r|
Show InChI InChI=1S/C37H46FN3O4/c1-26(45-25-28-12-7-4-8-13-28)34(24-41-21-20-29-22-31(38)17-19-35(29)41)40-37(43)33(18-16-27-10-5-3-6-11-27)39-36(42)30-14-9-15-32(23-30)44-2/h4,7-9,12-15,17,19,22-23,26-27,33-34H,3,5-6,10-11,16,18,20-21,24-25H2,1-2H3,(H,39,42)(H,40,43)/t26-,33+,34-/m1/s1
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 15 -46.5n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1486-90 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.056
BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19626
PNG
((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...)
Show SMILES C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r|
Show InChI InChI=1S/C29H36ClFN4O2/c1-18(17-35-25-13-12-21(31)15-20(25)16-29(35,2)3)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/m0/s1
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 15 -46.5n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19625
PNG
((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...)
Show SMILES C[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r|
Show InChI InChI=1S/C27H32ClFN4O2/c1-17(16-33-13-12-19-15-20(29)10-11-24(19)33)30-26(34)23(14-18-6-3-2-4-7-18)32-27-31-22-9-5-8-21(28)25(22)35-27/h5,8-11,15,17-18,23H,2-4,6-7,12-14,16H2,1H3,(H,30,34)(H,31,32)/t17-,23-/m0/s1
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PubMed
 15 -46.5n/an/an/an/an/a5.537



GNF



Assay Description
The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...

Bioorg Med Chem Lett 16: 1975-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.095
BindingDB Entry DOI: 10.7270/Q2PZ573M
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