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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50004591   
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
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484478
PNG
(CHEMBL1929019 | jm5b01461, Compound 47)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C28H45N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h12-13,15-17,19,21-24,37H,5-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484484
PNG
(CHEMBL1929023)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C26H42N6O6/c1-15(2)22(32-26(38)23(16(3)34)29-17(4)35)25(37)31-21(10-18-8-6-5-7-9-18)24(36)30-20(13-33)11-19-12-27-14-28-19/h12-16,18,20-23,34H,5-11H2,1-4H3,(H,27,28)(H,29,35)(H,30,36)(H,31,37)(H,32,38)/t16-,20+,21+,22+,23+/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484483
PNG
(CHEMBL1929020 | acs.jmedchem.1c00409_ST.132)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C25H40N6O5/c1-15(2)22(31-23(34)16(3)28-17(4)33)25(36)30-21(10-18-8-6-5-7-9-18)24(35)29-20(13-32)11-19-12-26-14-27-19/h12-16,18,20-22H,5-11H2,1-4H3,(H,26,27)(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t16-,20-,21-,22-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484491
PNG
(CHEMBL1929022 | acs.jmedchem.1c00409_ST.144)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C25H40N6O6/c1-15(2)22(31-24(36)21(13-33)28-16(3)34)25(37)30-20(9-17-7-5-4-6-8-17)23(35)29-19(12-32)10-18-11-26-14-27-18/h11-12,14-15,17,19-22,33H,4-10,13H2,1-3H3,(H,26,27)(H,28,34)(H,29,35)(H,30,37)(H,31,36)/t19-,20-,21-,22-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484487
PNG
(CHEMBL1929018 | acs.jmedchem.1c00409_ST.150)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C28H39N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h5-9,12-13,15-17,21-24,37H,10-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484482
PNG
(CHEMBL1929017 | acs.jmedchem.1c00409_ST.380 | med....)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C25H41N7O7/c1-13(2)7-19(23(37)30-18(10-33)8-17-9-26-12-27-17)31-25(39)21(14(3)4)32-22(36)15(5)28-24(38)20(11-34)29-16(6)35/h9-10,12-15,18-21,34H,7-8,11H2,1-6H3,(H,26,27)(H,28,38)(H,29,35)(H,30,37)(H,31,39)(H,32,36)/t15-,18-,19-,20-,21-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484482
PNG
(CHEMBL1929017 | acs.jmedchem.1c00409_ST.380 | med....)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C25H41N7O7/c1-13(2)7-19(23(37)30-18(10-33)8-17-9-26-12-27-17)31-25(39)21(14(3)4)32-22(36)15(5)28-24(38)20(11-34)29-16(6)35/h9-10,12-15,18-21,34H,7-8,11H2,1-6H3,(H,26,27)(H,28,38)(H,29,35)(H,30,37)(H,31,39)(H,32,36)/t15-,18-,19-,20-,21-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484490
PNG
(CHEMBL1929021 | acs.jmedchem.1c00409_ST.508)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O |r|
Show InChI InChI=1S/C26H41N7O6/c1-15(2)23(33-25(38)21(11-22(27)36)30-16(3)35)26(39)32-20(9-17-7-5-4-6-8-17)24(37)31-19(13-34)10-18-12-28-14-29-18/h12-15,17,19-21,23H,4-11H2,1-3H3,(H2,27,36)(H,28,29)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/t19-,20-,21-,23-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 measured after 60 mins by HPLC analysis

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484479
PNG
(CHEMBL479724 | acs.jmedchem.1c00409_ST.669 | med.2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C=O |r|
Show InChI InChI=1S/C26H46N6O8/c1-14(2)11-19(24(38)29-18(12-33)9-10-21(36)32(7)8)30-26(40)22(15(3)4)31-23(37)16(5)27-25(39)20(13-34)28-17(6)35/h12,14-16,18-20,22,34H,9-11,13H2,1-8H3,(H,27,39)(H,28,35)(H,29,38)(H,30,40)(H,31,37)/t16-,18-,19-,20-,22-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484485
PNG
(CHEMBL1929016 | acs.jmedchem.1c00409_ST.700)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cccs1)C=O |r|
Show InChI InChI=1S/C26H41N5O7S/c1-14(2)10-20(24(36)29-18(12-32)11-19-8-7-9-39-19)30-26(38)22(15(3)4)31-23(35)16(5)27-25(37)21(13-33)28-17(6)34/h7-9,12,14-16,18,20-22,33H,10-11,13H2,1-6H3,(H,27,37)(H,28,34)(H,29,36)(H,30,38)(H,31,35)/t16-,18-,20-,21-,22-/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484488
PNG
(CHEMBL1929015 | acs.jmedchem.1c00409_ST.720)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C=O |r|
Show InChI InChI=1S/C28H49N5O7/c1-16(2)12-22(26(38)31-21(14-34)13-20-10-8-7-9-11-20)32-28(40)24(17(3)4)33-25(37)18(5)29-27(39)23(15-35)30-19(6)36/h14,16-18,20-24,35H,7-13,15H2,1-6H3,(H,29,39)(H,30,36)(H,31,38)(H,32,40)(H,33,37)/t18-,21-,22-,23-,24-/m0/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484489
PNG
(CHEMBL1929009)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C30H52N6O9/c1-10-45-25(40)14-12-21(11-13-24(39)36(8)9)33-28(42)22(15-17(2)3)34-30(44)26(18(4)5)35-27(41)19(6)31-29(43)23(16-37)32-20(7)38/h12,14,17-19,21-23,26,37H,10-11,13,15-16H2,1-9H3,(H,31,43)(H,32,38)(H,33,42)(H,34,44)(H,35,41)/b14-12+/t19-,21-,22-,23-,26-/m0/s1
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n/an/a 3.30E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484481
PNG
(CHEMBL1929014 | acs.jmedchem.1c00409_ST.815)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C28H43N5O7/c1-16(2)12-22(26(38)31-21(14-34)13-20-10-8-7-9-11-20)32-28(40)24(17(3)4)33-25(37)18(5)29-27(39)23(15-35)30-19(6)36/h7-11,14,16-18,21-24,35H,12-13,15H2,1-6H3,(H,29,39)(H,30,36)(H,31,38)(H,32,40)(H,33,37)/t18-,21-,22-,23-,24-/m0/s1
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n/an/a 2.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484480
PNG
(CHEMBL1929012)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C=O |r|
Show InChI InChI=1S/C25H45N5O7/c1-13(2)9-18(11-31)28-23(35)19(10-14(3)4)29-25(37)21(15(5)6)30-22(34)16(7)26-24(36)20(12-32)27-17(8)33/h11,13-16,18-21,32H,9-10,12H2,1-8H3,(H,26,36)(H,27,33)(H,28,35)(H,29,37)(H,30,34)/t16-,18-,19-,20-,21-/m0/s1
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n/an/a 3.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair
Chymotrypsin-like protease CTRL-1


(Homo sapiens (Human))		BDBM50484486
PNG
(CHEMBL1929013)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@H](C=O)C(C)(C)C |r|
Show InChI InChI=1S/C25H45N5O7/c1-13(2)10-17(22(35)29-19(12-32)25(7,8)9)28-24(37)20(14(3)4)30-21(34)15(5)26-23(36)18(11-31)27-16(6)33/h12-15,17-20,31H,10-11H2,1-9H3,(H,26,36)(H,27,33)(H,28,37)(H,29,35)(H,30,34)/t15-,17-,18-,19+,20-/m0/s1
KEGG

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n/an/a 3.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured aft...

J Med Chem 54: 7962-73 (2011)


Article DOI: 10.1021/jm200870n
BindingDB Entry DOI: 10.7270/Q29G5QNB
More data for this
Ligand-Target Pair