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PubMed code 10669559

Compile data set for download or QSAR
Found 180 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against ritonavir-resistant strains.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against human cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036477
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
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0.0130n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.0310n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease .


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.0380n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13 (MMP-13).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057826
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.57,-5.29,;9.89,-4.53,;9.89,-2.99,;11.24,-2.22,;12.55,-2.99,;13.9,-2.22,;13.9,-.68,;12.58,.09,;11.23,-.68,;8.57,-2.21,;7.23,-2.98,;5.9,-2.21,;5.9,-.67,;7.23,.1,;8.57,-.67,;11.24,-5.3,;11.24,-6.84,;12.72,-4.89,;13.26,-3.44,;14.8,-3.51,;15.22,-5,;13.92,-5.85,;13.86,-7.39,;12.49,-8.1,;15.15,-8.21,;16.52,-7.51,;17.82,-8.32,;17.78,-9.66,;18.86,-11.05,;17.78,-12.17,;18.86,-13.25,;17.85,-10.92,;16.76,-9.44,)|
Show InChI InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.0560n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.0830n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50084664
PNG
(({3-(5-Carbamimidoyl-2-hydroxy-phenoxy)-2,6-difluo...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)cc(Oc2cc(ccc2O)C(N)=N)c1F |t:18|
Show InChI InChI=1S/C26H25F2N5O5/c1-32-9-8-31-26(32)15-4-3-5-16(10-15)37-19-12-20(23(28)24(22(19)27)33(2)13-21(35)36)38-18-11-14(25(29)30)6-7-17(18)34/h3-7,10-12,34H,8-9,13H2,1-2H3,(H3,29,30)(H,35,36)
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0.100n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.134n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease .


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.220n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50037991
PNG
(CHEMBL325166 | NAPSAGATRAN | Ro-46-6240 | {[(S)-3-...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CC2)C1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068972
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27-,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50058491
PNG
(3-{4-[2-(4-{1-[4-(2-Carboxy-2-methyl-propane-1-sul...)
Show SMILES CC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(cc2)C(C)(C)C(=O)Oc2ccc(cc2)S(=O)(=O)CC(C)(C)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C36H42O12S2/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40)
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0.450n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50084686
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES CN1CCc2ccc(cc2C1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(=O)N1CC=C(C)C[C@@H]1C(O)=O |t:33|
Show InChI InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24+/m0/s1
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0.460n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.520n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13 (MMP-13).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.520n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease enzyme.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.580n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9 (MMP-9).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50077669
PNG
((S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmeth...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Show InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084670
PNG
(CHEMBL323806 | N-[3-[2-(2-Bromo-4,5-dimethoxy-phen...)
Show SMILES COc1cc(Br)c(OCC(=O)NC(Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C45H42BrCl2N3O9/c1-57-40-24-35(46)39(25-41(40)58-2)59-27-42(53)49-37(22-28-9-8-12-32(21-28)60-31-10-4-3-5-11-31)38(52)26-50(19-17-29-15-16-30(47)23-36(29)48)43(54)18-20-51-44(55)33-13-6-7-14-34(33)45(51)56/h3-16,21,23-25,37-38,52H,17-20,22,26-27H2,1-2H3,(H,49,53)/t37?,38-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic proteases


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50041291
PNG
(2-[(R)-3-(1,1-Dimethyl-2-phenyl-ethyl)-2,4,8-triox...)
Show SMILES CC(C)C(NC(=O)Cn1c(cc2c([nH]c(=O)n(c2=O)C(C)(C)Cc2ccccc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C31H31F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24H,16-17H2,1-4H3,(H,35,39)(H,36,43)
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0.950n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50084633
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-27-14-5-2-6-15-27)29(21-31(40)41)37-34(43)32(24-11-3-1-4-12-24)38-19-9-16-28(35(38)44)36-33(42)26-18-17-23-10-7-8-13-25(23)20-26/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50084617
PNG
(((7-carbamimidoyl-naphthalen-2-ylmethyl)-{4-[1-(1-...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)N(Cc1ccc2ccc(cc2c1)C(N)=N)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
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1.30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062632
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,(14.19,2.05,;14.19,.5,;12.85,-.27,;11.75,-1.35,;10.61,-.46,;9.27,-1.25,;7.92,-.46,;6.6,-1.25,;6.6,-2.79,;5.26,-.46,;5.74,1.01,;4.49,1.91,;3.25,1.01,;3.73,-.46,;2.38,-1.25,;2.38,-2.8,;1.06,-.48,;1.04,-2.03,;.88,1.06,;1.9,2.2,;1.42,3.67,;-.09,3.99,;-1.11,2.84,;-.63,1.38,;-1.4,.05,;-2.9,-.27,;-3.38,-1.73,;-2.34,-2.88,;-.85,-2.56,;-.37,-1.1,;12.11,-.06,;12.85,1.27,)|
Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17?,18?,23-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084657
PNG
(1-Benzo[b]thiophen-6-ylmethyl-2,3-dioxo-2,3-dihydr...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4ccsc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C18H12N2O3S/c19-17(22)12-3-4-14-13(8-12)16(21)18(23)20(14)9-10-1-2-11-5-6-24-15(11)7-10/h1-8H,9H2,(H2,19,22)
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2n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against HRV-143C protease.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-protease inhibitor.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13 (MMP-13).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-2 protease enzyme.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8 (MMP-8).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084675
PNG
(CHEMBL114869 | {1-[1-(1-Dimethylcarbamoylmethyl-2-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)N(C)C)C=O
Show InChI InChI=1S/C29H38N4O6/c1-20(2)15-24(32-29(38)39-19-22-13-9-6-10-14-22)28(37)31-25(16-21-11-7-5-8-12-21)27(36)30-23(18-34)17-26(35)33(3)4/h5-14,18,20,23-25H,15-17,19H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t23-,24-,25-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against Protease 3C


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50084635
PNG
(3-[(9-Benzoylamino-6,10-dioxo-octahydro-pyridazino...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)C(CCC2=O)NC(=O)c1ccccc1)C=O
Show InChI InChI=1S/C21H24N4O7/c26-12-14(11-18(28)29)22-20(31)16-7-4-10-24-17(27)9-8-15(21(32)25(16)24)23-19(30)13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11H2,(H,22,31)(H,23,30)(H,28,29)/t14-,15?,16-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50084628
PNG
(2-(2-Benzo[1,3]dioxol-5-ylmethyl-3-carboxysulfanyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CSC(O)=O)Cc1ccc2OCOc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H23NO7S/c1-14(21(25)28-11-15-5-3-2-4-6-15)23-20(24)17(12-31-22(26)27)9-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14,17H,9,11-13H2,1H3,(H,23,24)(H,26,27)/t14-,17+/m0/s1
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5.60n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral Endopeptidase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036068
PNG
(2-(1-Oxo-3-phenyl-1,9-dihydro-beta-carbolin-2-yl)-...)
Show SMILES CC(C)C(NC(=O)Cn1c(O)c2nc3ccccc3c2cc1-c1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C25H22F3N3O3/c1-14(2)21(23(33)25(26,27)28)30-20(32)13-31-19(15-8-4-3-5-9-15)12-17-16-10-6-7-11-18(16)29-22(17)24(31)34/h3-12,14,21,34H,13H2,1-2H3,(H,30,32)
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6.10n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The in vitro potency against elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Z-Leu-Nle-CHO | [(S)-1-((S)-1-Formyl...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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7n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against calpain.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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8n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9 (MMP-9).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084626
PNG
(CHEMBL284440 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N...)
Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C38H35Cl2N3O8/c39-26-11-13-32(29(40)20-26)49-22-35(45)41-30(18-24-6-2-1-3-7-24)31(44)21-42(16-14-25-10-12-33-34(19-25)51-23-50-33)36(46)15-17-43-37(47)27-8-4-5-9-28(27)38(43)48/h1-13,19-20,30-31,44H,14-18,21-23H2,(H,41,45)/t30-,31-/m0/s1
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9n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic proteases


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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9.30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035947
PNG
(2-{3-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-be...)
Show SMILES CC(C)C(NC(=O)Cn1c(ccc(NS(=O)(=O)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C32H28ClF3N4O8S2/c1-19(2)28(29(42)32(34,35)36)37-27(41)18-40-26(20-6-4-3-5-7-20)17-16-25(31(40)44)38-49(45,46)23-12-8-21(9-13-23)30(43)39-50(47,48)24-14-10-22(33)11-15-24/h3-17,19,28,38H,18H2,1-2H3,(H,37,41)(H,39,43)
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9.40n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084628
PNG
(2-(2-Benzo[1,3]dioxol-5-ylmethyl-3-carboxysulfanyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CSC(O)=O)Cc1ccc2OCOc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H23NO7S/c1-14(21(25)28-11-15-5-3-2-4-6-15)23-20(24)17(12-31-22(26)27)9-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14,17H,9,11-13H2,1H3,(H,23,24)(H,26,27)/t14-,17+/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50074024
PNG
((2S,3R)-3-(4-Methoxy-benzenesulfonyl)-2-methyl-7-p...)
Show SMILES COc1ccc(cc1)S(=O)(=O)[C@H](CCCCc1ccccc1)[C@@H](C)C(=O)NO
Show InChI InChI=1S/C21H27NO5S/c1-16(21(23)22-24)20(11-7-6-10-17-8-4-3-5-9-17)28(25,26)19-14-12-18(27-2)13-15-19/h3-5,8-9,12-16,20,24H,6-7,10-11H2,1-2H3,(H,22,23)/t16-,20-/m1/s1
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10n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50084661
PNG
(4-(4'-Chloro-biphenyl-4-yl)-4-oxo-2-phenylsulfanyl...)
Show SMILES OC(=O)[C@@H](CSc1ccccc1)CC(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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13n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
oral activity of the compound


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084688
PNG
(2-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C34H54N6O6/c1-21(2)15-29(41)30(42)26(16-22-9-7-6-8-10-22)38-32(44)28(18-24-19-36-20-37-24)39-31(43)27(40-33(45)34(3,4)35)17-23-11-13-25(46-5)14-12-23/h11-14,19-22,26-30,41-42H,6-10,15-18,35H2,1-5H3,(H,36,37)(H,38,44)(H,39,43)(H,40,45)/t26-,27-,28-,29-,30+/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073316
PNG
(CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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15n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50084630
PNG
(CHEMBL114673 | N-Methyl-3-pentafluorophenyl-2-[3-(...)
Show SMILES CNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50066659
PNG
(1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-H...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC(C)(C)CN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
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18n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084620
PNG
(1-{3-Methyl-2-[4-(tetrahydro-pyran-4-carbonyl)-ben...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)C1CCOCC1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C30H38F5N3O6/c1-16(2)22(25(40)29(31,32)30(33,34)35)36-27(42)21-6-5-13-38(21)28(43)23(17(3)4)37-26(41)20-9-7-18(8-10-20)24(39)19-11-14-44-15-12-19/h7-10,16-17,19,21-23H,5-6,11-15H2,1-4H3,(H,36,42)(H,37,41)/t21?,22?,23-/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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20n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50066659
PNG
(1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-H...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC(C)(C)CN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
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24n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50068501
PNG
((2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquinolin-7-...)
Show SMILES COc1ccc(cc1)C(=N)N1CCC(CC1)Oc1ccc(cc1)C(Oc1ccc2CCN(Cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C31H35N5O5/c1-39-24-7-5-22(6-8-24)29(32)35-16-13-26(14-17-35)40-25-9-3-21(4-10-25)28(30(37)38)41-27-11-2-20-12-15-36(31(33)34)19-23(20)18-27/h2-11,18,26,28,32H,12-17,19H2,1H3,(H3,33,34)(H,37,38)
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26n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50066659
PNG
(1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-H...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC(C)(C)CN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
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30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9 (MMP-9).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50084641
PNG
((4-Benzyl-benzyl)-[2-(2,2-dimethyl-1-methylcarbamo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CP(O)(=O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
Show InChI InChI=1S/C34H45N2O5P/c1-34(2,3)31(33(38)35-4)36-32(37)29(15-11-12-22-41-30-16-9-6-10-17-30)25-42(39,40)24-28-20-18-27(19-21-28)23-26-13-7-5-8-14-26/h5-10,13-14,16-21,29,31H,11-12,15,22-25H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t29-,31-/m1/s1
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30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50066659
PNG
(1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-H...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC(C)(C)CN(C1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
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30n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-7 (MMP-7).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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33n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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39n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition against clot-associated thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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41n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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43n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50084658
PNG
(3-(2-{3-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O
Show InChI InChI=1S/C29H30N4O8/c1-18(35)30-25(14-20-7-10-23(36)11-8-20)28(40)32-24-12-9-22(13-19-5-3-2-4-6-19)33(29(24)41)16-26(37)31-21(17-34)15-27(38)39/h2-12,17,21,25,36H,13-16H2,1H3,(H,30,35)(H,31,37)(H,32,40)(H,38,39)/t21-,25-/m0/s1
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54n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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59n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9 (MMP-9).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM8019
PNG
(2-(3-chlorophenoxy)-N-[(2S,3S)-3-hydroxy-4-{N-[2-(...)
Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C33H40ClN3O5/c1-41-28-12-10-24(11-13-28)16-19-37(33(40)26-14-17-35-18-15-26)22-31(38)30(20-25-6-3-2-4-7-25)36-32(39)23-42-29-9-5-8-27(34)21-29/h2-13,21,26,30-31,35,38H,14-20,22-23H2,1H3,(H,36,39)/t30-,31-/m0/s1
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63n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036093
PNG
(2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)
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101n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50084661
PNG
(4-(4'-Chloro-biphenyl-4-yl)-4-oxo-2-phenylsulfanyl...)
Show SMILES OC(=O)[C@@H](CSc1ccccc1)CC(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
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143n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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154n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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200n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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290n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against trypsin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50084661
PNG
(4-(4'-Chloro-biphenyl-4-yl)-4-oxo-2-phenylsulfanyl...)
Show SMILES OC(=O)[C@@H](CSc1ccccc1)CC(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
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301n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9 (MMP-9).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50074024
PNG
((2S,3R)-3-(4-Methoxy-benzenesulfonyl)-2-methyl-7-p...)
Show SMILES COc1ccc(cc1)S(=O)(=O)[C@H](CCCCc1ccccc1)[C@@H](C)C(=O)NO
Show InChI InChI=1S/C21H27NO5S/c1-16(21(23)22-24)20(11-7-6-10-17-8-4-3-5-9-17)28(25,26)19-14-12-18(27-2)13-15-19/h3-5,8-9,12-16,20,24H,6-7,10-11H2,1-2H3,(H,22,23)/t16-,20-/m1/s1
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500n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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527n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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570n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against plasma kallikrein.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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590n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084634
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H44N6O16S2/c1-13(36)30-18(11-23(43)44)28(49)33-15(4-7-21(39)40)25(46)34-17(9-10-53-2)27(48)32-14(3-6-20(37)38)24(45)31-16(5-8-22(41)42)26(47)35-19(12-52)29(50)51/h14-19,52H,3-12H2,1-2H3,(H,30,36)(H,31,45)(H,32,48)(H,33,49)(H,34,46)(H,35,47)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t14-,15-,16-,17-,18-,19-/m0/s1
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600n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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610n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against pancreatic kallikrein.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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620n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50062632
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,(14.19,2.05,;14.19,.5,;12.85,-.27,;11.75,-1.35,;10.61,-.46,;9.27,-1.25,;7.92,-.46,;6.6,-1.25,;6.6,-2.79,;5.26,-.46,;5.74,1.01,;4.49,1.91,;3.25,1.01,;3.73,-.46,;2.38,-1.25,;2.38,-2.8,;1.06,-.48,;1.04,-2.03,;.88,1.06,;1.9,2.2,;1.42,3.67,;-.09,3.99,;-1.11,2.84,;-.63,1.38,;-1.4,.05,;-2.9,-.27,;-3.38,-1.73,;-2.34,-2.88,;-.85,-2.56,;-.37,-1.1,;12.11,-.06,;12.85,1.27,)|
Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17?,18?,23-/m0/s1
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860n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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1.20E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-7 (MMP-7).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084683
PNG
(CHEMBL326073 | Thiophene-2-carbothioic acid S-[1-(...)
Show SMILES CC(SC(=O)c1cccs1)C(=O)NC1CCSC1
Show InChI InChI=1S/C12H15NO2S3/c1-8(11(14)13-9-4-6-16-7-9)18-12(15)10-3-2-5-17-10/h2-3,5,8-9H,4,6-7H2,1H3,(H,13,14)
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1.38E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50084661
PNG
(4-(4'-Chloro-biphenyl-4-yl)-4-oxo-2-phenylsulfanyl...)
Show SMILES OC(=O)[C@@H](CSc1ccccc1)CC(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
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1.47E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13 (MMP-13).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50037991
PNG
(CHEMBL325166 | NAPSAGATRAN | Ro-46-6240 | {[(S)-3-...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CC2)C1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50074024
PNG
((2S,3R)-3-(4-Methoxy-benzenesulfonyl)-2-methyl-7-p...)
Show SMILES COc1ccc(cc1)S(=O)(=O)[C@H](CCCCc1ccccc1)[C@@H](C)C(=O)NO
Show InChI InChI=1S/C21H27NO5S/c1-16(21(23)22-24)20(11-7-6-10-17-8-4-3-5-9-17)28(25,26)19-14-12-18(27-2)13-15-19/h3-5,8-9,12-16,20,24H,6-7,10-11H2,1-2H3,(H,22,23)/t16-,20-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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2.50E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against plasma thrombin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50084630
PNG
(CHEMBL114673 | N-Methyl-3-pentafluorophenyl-2-[3-(...)
Show SMILES CNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065602
PNG
(CHEMBL95173 | {(S)-1-[(S)-1-((S)-3-Carbamoyl-1-for...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)15-23(32-28(37)38-18-21-11-7-4-8-12-21)27(36)31-24(16-20-9-5-3-6-10-20)26(35)30-22(17-33)13-14-25(29)34/h3-12,17,19,22-24H,13-16,18H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against Protease 3C


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50084661
PNG
(4-(4'-Chloro-biphenyl-4-yl)-4-oxo-2-phenylsulfanyl...)
Show SMILES OC(=O)[C@@H](CSc1ccccc1)CC(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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6.40E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against factor C1r.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50066650
PNG
(1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMIN...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The apparent binding affinity against Papain


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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2.04E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50084641
PNG
((4-Benzyl-benzyl)-[2-(2,2-dimethyl-1-methylcarbamo...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CP(O)(=O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
Show InChI InChI=1S/C34H45N2O5P/c1-34(2,3)31(33(38)35-4)36-32(37)29(15-11-12-22-41-30-16-9-6-10-17-30)25-42(39,40)24-28-20-18-27(19-21-28)23-26-13-7-5-8-14-26/h5-10,13-14,16-21,29,31H,11-12,15,22-25H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t29-,31-/m1/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Calpain1/2


(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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4.10E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against calpain.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50084616
PNG
(CHEMBL310290 | [(4-Aminomethyl-benzylcarbamoyl)-me...)
Show SMILES NCc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(CN)cc3)cc2)cc1
Show InChI InChI=1S/C30H36N6O6/c31-13-21-1-5-23(6-2-21)15-33-27(37)17-35-29(39)41-19-25-9-11-26(12-10-25)20-42-30(40)36-18-28(38)34-16-24-7-3-22(14-32)4-8-24/h1-12H,13-20,31-32H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
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8.40E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084617
PNG
(((7-carbamimidoyl-naphthalen-2-ylmethyl)-{4-[1-(1-...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)N(Cc1ccc2ccc(cc2c1)C(N)=N)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084629
PNG
(1-(3-Benzoylsulfanyl-2-methyl-propionyl)-4-phenyls...)
Show SMILES C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50084674
PNG
(CHEMBL115394 | [1-(1-Formyl-2-phenyl-ethylcarbamoy...)
Show SMILES O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H26N2O4/c29-18-23(16-20-10-4-1-5-11-20)27-25(30)24(17-21-12-6-2-7-13-21)28-26(31)32-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,27,30)(H,28,31)
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n/an/a 0.740n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin L, lysosomal cysteine protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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n/an/a 0.850n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin L, lysosomal cysteine protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50369775
PNG
(Mavik | RU-44570 | TRANDOLAPRIL)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O
Show InChI InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
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n/an/a 0.930n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084622
PNG
((2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoylox...)
Show SMILES CCC(=O)OC(OP(=O)(CCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
Show InChI InChI=1S/C29H44NO7P/c1-4-27(32)36-29(21(2)3)37-38(35,17-11-14-22-12-7-5-8-13-22)20-26(31)30-19-24(18-25(30)28(33)34)23-15-9-6-10-16-23/h5,7-8,12-13,21,23-25,29H,4,6,9-11,14-20H2,1-3H3,(H,33,34)/t24-,25+,29?,38?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition activity against human plasma renin at pH=7.4.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084627
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*4*-cyclohexyl...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC1CCCCC1)CC(=O)N(C)CCc1ccccn1)Cc1csc(N)n1
Show InChI InChI=1S/C39H62N6O5S/c1-27(2)20-34(46)37(49)33(21-28-12-6-4-7-13-28)43-38(50)30(22-32-26-51-39(40)42-32)23-35(47)45(24-29-14-8-5-9-15-29)25-36(48)44(3)19-17-31-16-10-11-18-41-31/h10-11,16,18,26-30,33-34,37,46,49H,4-9,12-15,17,19-25H2,1-3H3,(H2,40,42)(H,43,50)/t30-,33+,34+,37-/m1/s1
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n/an/a 1.40n/an/an/an/a6.0n/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 6.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50021153
PNG
(1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbo...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O
Show InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50084677
PNG
(3-Methyl-2-(naphthalene-1-sulfonylamino)-pentanoic...)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16-18,21,26,28,30H,3,15H2,1-2H3,(H,29,32)/t18?,21-,26-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin L


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50084665
PNG
(CHEMBL115189 | N*4*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8 (MMP-8).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084673
PNG
((S)-2-((S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-y...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(O)=O
Show InChI InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50084665
PNG
(CHEMBL115189 | N*4*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9 (MMP-9).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50024102
PNG
(((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Endopeptidase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084651
PNG
(3-{2-[2-Benzyl-4-(4-methylamino-piperidin-1-yl)-4-...)
Show SMILES CNC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Show InChI InChI=1S/C34H54N4O6S/c1-23(2)44-34(43)31(40)28(20-25-13-9-6-10-14-25)36-33(42)29(22-45-4)37-32(41)26(19-24-11-7-5-8-12-24)21-30(39)38-17-15-27(35-3)16-18-38/h5,7-8,11-12,23,25-29,31,35,40H,6,9-10,13-22H2,1-4H3,(H,36,42)(H,37,41)/t26-,28+,29+,31-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Renin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084681
PNG
(1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propi...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50017129
PNG
((S)-1-((S)-2-((R)-1-ethoxy-1-oxo-4-phenylbutan-2-y...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084646
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-decah...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2CCCC(NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C20H26N2O4S/c23-18(17(27)12-13-6-2-1-3-7-13)21-15-10-4-8-14-9-5-11-16(20(25)26)22(14)19(15)24/h1-3,6-7,14-17,27H,4-5,8-12H2,(H,21,23)(H,25,26)/t14-,15?,16-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50084665
PNG
(CHEMBL115189 | N*4*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50084665
PNG
(CHEMBL115189 | N*4*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
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n/an/a 6n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084618
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC
Show InChI InChI=1S/C41H68N6O5/c1-6-8-19-35(39(50)43-34(27-31-15-11-9-12-16-31)37(48)29-33(30(3)4)38(49)42-20-7-2)46-25-26-47(41(52)45-23-21-44(5)22-24-45)36(40(46)51)28-32-17-13-10-14-18-32/h10,13-14,17-18,30-31,33-37,48H,6-9,11-12,15-16,19-29H2,1-5H3,(H,42,49)(H,43,50)/t33-,34-,35-,36+,37-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084617
PNG
(((7-carbamimidoyl-naphthalen-2-ylmethyl)-{4-[1-(1-...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)N(Cc1ccc2ccc(cc2c1)C(N)=N)S(=O)(=O)CC(O)=O
Show InChI InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
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n/an/a 7.70n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against prothrombin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50084646
PNG
(7-(2-Mercapto-3-phenyl-propionylamino)-6-oxo-decah...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2CCCC(NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C20H26N2O4S/c23-18(17(27)12-13-6-2-1-3-7-13)21-15-10-4-8-14-9-5-11-16(20(25)26)22(14)19(15)24/h1-3,6-7,14-17,27H,4-5,8-12H2,(H,21,23)(H,25,26)/t14-,15?,16-,17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Endopeptidase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50368166
PNG
(Accupril | QUINAPRIL)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50084679
PNG
(2-[1-(2-Carboxy-2-hydroxy-ethylcarbamoyl)-2-phenyl...)
Show SMILES O[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(CCc1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17?,18-,19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Endopeptidase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084666
PNG
(CHEMBL114658 | [6-(2-Mercapto-3-phenyl-propionylam...)
Show SMILES CC1(C)CCCC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14?,15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084615
PNG
((4S,5S,7S)-5-Amino-7-(4-tert-butyl-3-methanesulfon...)
Show SMILES CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(c(OCS(C)(=O)=O)c1)C(C)(C)C)C(C)C
Show InChI InChI=1S/C28H50N2O5S/c1-9-10-13-30-27(32)20(4)14-25(31)24(29)17-22(19(2)3)15-21-11-12-23(28(5,6)7)26(16-21)35-18-36(8,33)34/h11-12,16,19-20,22,24-25,31H,9-10,13-15,17-18,29H2,1-8H3,(H,30,32)/t20?,22-,24-,25-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Renin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50073316
PNG
(CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition against platelet aggregation without interacting directly with the nucleophilic serine of thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50072046
PNG
((S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H26N4O9S/c1-8(24)20-10(5-14(25)26)16(28)21-9-3-2-4-13-23(18(9)30)12(7-33-13)17(29)22-11-6-15(27)32-19(11)31/h9-13,19,31H,2-7H2,1H3,(H,20,24)(H,21,28)(H,22,29)(H,25,26)/t9-,10-,11-,12-,13+,19?/m0/s1
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n/an/a 18n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against caspase-3.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50084665
PNG
(CHEMBL115189 | N*4*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
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n/an/a 20n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-7 (MMP-7).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Human cathepsin D.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calpain1/2


(Homo sapiens (Human))
BDBM50084623
PNG
(4-Azido-1-(toluene-4-sulfonyl)-pyrrolidine-2-carbo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CC(CC1C(=O)N[C@@H](Cc1ccccc1)C=O)N=[N+]=[N-]
Show InChI InChI=1S/C21H23N5O4S/c1-15-7-9-19(10-8-15)31(29,30)26-13-17(24-25-22)12-20(26)21(28)23-18(14-27)11-16-5-3-2-4-6-16/h2-10,14,17-18,20H,11-13H2,1H3,(H,23,28)/t17?,18-,20?/m0/s1
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n/an/a 28n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against calpain.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403562
PNG
(CHEMBL2062138 | UK-69578)
Show SMILES COCCOCC(CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1 |wU:19.23,16.16,(-7.72,2.65,;-6.63,1.56,;-5.54,2.65,;-4.45,1.54,;-3.34,2.63,;-2.23,1.53,;-2.23,-.01,;-.89,-.72,;.43,.09,;1.68,.98,;1.19,2.46,;-.35,2.44,;-.82,.98,;1.77,-.64,;1.84,-2.18,;3.09,.18,;4.46,-.55,;5.74,.28,;7.1,-.46,;7.16,-2,;5.85,-2.8,;4.5,-2.08,;8.51,-2.73,;8.56,-4.27,;9.82,-1.9,;-3.55,-.81,;-3.5,-2.35,;-4.9,-.07,;-6.21,-.91,;-7.57,-.17,;-8.88,-.99,;-8.84,-2.54,;-9.94,-3.63,;-9.26,-5.01,;-7.72,-4.79,;-7.46,-3.25,;-6.16,-2.45,)|
Show InChI InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23?,24+
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n/an/a 28n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Endopeptidase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50084638
PNG
(2-(3-Carbamimidoyl-benzyl)-3-[(3',4'-dimethoxy-bip...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@H](NC(=O)c1ccc(cc1)-c1ccc(OC)c(OC)c1)\C=C\c1ccccc1
Show InChI InChI=1S/C35H35N3O5/c1-41-31-19-17-27(22-32(31)42-2)25-13-15-26(16-14-25)34(39)38-30(18-12-23-8-5-4-6-9-23)29(35(40)43-3)21-24-10-7-11-28(20-24)33(36)37/h4-20,22,29-30H,21H2,1-3H3,(H3,36,37)(H,38,39)/b18-12+/t29-,30-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50072044
PNG
(CHEMBL419508 | [(4S,7S,10aS)-4-((S)-2-Hydroxy-5-ox...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCC[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N12
Show InChI InChI=1S/C23H29N3O7/c27-19-12-17(22(30)33-19)24-20(28)18-11-5-9-15-8-4-10-16(21(29)26(15)18)25-23(31)32-13-14-6-2-1-3-7-14/h1-3,6-7,15-18,22,30H,4-5,8-13H2,(H,24,28)(H,25,31)/t15-,16-,17-,18-,22?/m0/s1
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n/an/a 36n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Z-Leu-Nle-CHO | [(S)-1-((S)-1-Formyl...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Calpain 1 in platelets.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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n/an/a 44n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against elastase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50084652
PNG
(2-(2-Benzyloxycarbonylamino-3-phenyl-propionylamin...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[CH-][N+]#N)OCc1ccccc1
Show InChI InChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)/t23-,24-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin L, lysosomal cysteine protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084685
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8018
PNG
((3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[(2S,3S)-3-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC |r|
Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration for Plasmodium falciparum plasmepsin-2 .


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50084666
PNG
(CHEMBL114658 | [6-(2-Mercapto-3-phenyl-propionylam...)
Show SMILES CC1(C)CCCC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14?,15-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Endopeptidase


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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n/an/a 85.1n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Cathepsin B


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084640
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCN(C)C
Show InChI InChI=1S/C42H71N7O5/c1-7-8-19-36(48-26-27-49(42(54)47-24-22-46(6)23-25-47)37(41(48)53)29-33-17-13-10-14-18-33)40(52)44-35(28-32-15-11-9-12-16-32)38(50)30-34(31(2)3)39(51)43-20-21-45(4)5/h10,13-14,17-18,31-32,34-38,50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,43,51)(H,44,52)/t34-,35-,36-,37+,38-/m0/s1
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n/an/a>100n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against renin..


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084619
PNG
(3-Hydroxy-6-methyl-4-{2-[2-(naphthalen-2-yloxy)-ac...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C32H41N3O5/c1-4-5-17-33-29(37)20-28(36)27(18-22(2)3)34-32(39)31(24-12-7-6-8-13-24)35-30(38)21-40-26-16-15-23-11-9-10-14-25(23)19-26/h6-16,19,22,27-28,31,36H,4-5,17-18,20-21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t27-,28-,31-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Human cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50024102
PNG
(((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin-converting enzyme (ACE).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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n/an/a 184n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Calpain 2


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50084665
PNG
(CHEMBL115189 | N*4*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084636
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-benzyloxy)-p...)
Show SMILES CCCc1c(O)c(ccc1COc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-21-19(11-14-22(25(21)30)24(29)18-7-4-3-5-8-18)16-32-20-12-9-17(10-13-20)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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n/an/a 210n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Human cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50084676
PNG
((2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PEN...)
Show SMILES NC(=N)c1cccc(c1)-c1cccc(c1)[C@H](CCCNc1ccncc1)C(O)=O
Show InChI InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM8018
PNG
((3S,4S)-N-butyl-3-hydroxy-6-methyl-4-[(2S,3S)-3-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC |r|
Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Human cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50084660
PNG
(CHEMBL445631 | SC-5003 | {1-[1-(1-Cyclohexylmethyl...)
Show SMILES CCCCC(O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H63N3O6/c1-8-9-20-32(41)26(4)22-33(42)29(23-27-16-12-10-13-17-27)38-34(43)30(21-25(2)3)39-35(44)31(24-28-18-14-11-15-19-28)40-36(45)46-37(5,6)7/h11,14-15,18-19,25-27,29-33,41-42H,8-10,12-13,16-17,20-24H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)/t26-,29+,30+,31+,32?,33+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration for Plasmodium falciparum plasmepsin-1.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084669
PNG
(8-(4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1CCNCC1OCc1cccc2CCCNc12
Show InChI InChI=1S/C32H40N2O4/c1-35-30-11-3-2-7-26(30)22-36-19-6-20-37-28-14-12-24(13-15-28)29-16-18-33-21-31(29)38-23-27-9-4-8-25-10-5-17-34-32(25)27/h2-4,7-9,11-15,29,31,33-34H,5-6,10,16-23H2,1H3
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n/an/a 500n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Renin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084627
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*4*-cyclohexyl...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC1CCCCC1)CC(=O)N(C)CCc1ccccn1)Cc1csc(N)n1
Show InChI InChI=1S/C39H62N6O5S/c1-27(2)20-34(46)37(49)33(21-28-12-6-4-7-13-28)43-38(50)30(22-32-26-51-39(40)42-32)23-35(47)45(24-29-14-8-5-9-15-29)25-36(48)44(3)19-17-31-16-10-11-18-41-31/h10-11,16,18,26-30,33-34,37,46,49H,4-9,12-15,17,19-25H2,1-3H3,(H2,40,42)(H,43,50)/t30-,33+,34+,37-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D..


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084651
PNG
(3-{2-[2-Benzyl-4-(4-methylamino-piperidin-1-yl)-4-...)
Show SMILES CNC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Show InChI InChI=1S/C34H54N4O6S/c1-23(2)44-34(43)31(40)28(20-25-13-9-6-10-14-25)36-33(42)29(22-45-4)37-32(41)26(19-24-11-7-5-8-12-24)21-30(39)38-17-15-27(35-3)16-18-38/h5,7-8,11-12,23,25-29,31,35,40H,6,9-10,13-22H2,1-4H3,(H,36,42)(H,37,41)/t26-,28+,29+,31-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin D.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084614
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)CC)C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H57N7O11/c1-7-13-25(33(51)39-20-24-14-10-9-11-15-24)41-36(54)28-16-12-17-45(28)38(56)31(21(3)4)43-37(55)32(22(5)8-2)44-35(53)27(19-30(49)50)42-34(52)26(18-29(47)48)40-23(6)46/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,39,51)(H,40,46)(H,41,54)(H,42,52)(H,43,55)(H,44,53)(H,47,48)(H,49,50)/t22?,25?,26-,27+,28-,31-,32-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084618
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC
Show InChI InChI=1S/C41H68N6O5/c1-6-8-19-35(39(50)43-34(27-31-15-11-9-12-16-31)37(48)29-33(30(3)4)38(49)42-20-7-2)46-25-26-47(41(52)45-23-21-44(5)22-24-45)36(40(46)51)28-32-17-13-10-14-18-32/h10,13-14,17-18,30-31,33-37,48H,6-9,11-12,15-16,19-29H2,1-5H3,(H,42,49)(H,43,50)/t33-,34-,35-,36+,37-/m0/s1
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n/an/a 770n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50024102
PNG
(((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-ace...)
Show SMILES OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
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n/an/a 860n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Z-Leu-Nle-CHO | [(S)-1-((S)-1-Formyl...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against calpain.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50084680
PNG
(17-Benzyl-14-[2-(3,3-dimethyl-butyrylamino)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)CC(C)(C)C)C(=O)NC1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](Cc2ccccc2)NC1=O)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C40H64N8O9/c1-23(2)34-38(56)45-27(36(54)43-22-30(41)50)16-17-31(51)42-18-12-11-15-26(44-39(57)35(24(3)4)48-33(53)21-40(5,6)7)37(55)46-28(29(49)20-32(52)47-34)19-25-13-9-8-10-14-25/h8-10,13-14,23-24,26-29,34-35,49H,11-12,15-22H2,1-7H3,(H2,41,50)(H,42,51)(H,43,54)(H,44,57)(H,45,56)(H,46,55)(H,47,52)(H,48,53)/t26?,27-,28-,29+,34+,35+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity for plasmepsin-2.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50084651
PNG
(3-{2-[2-Benzyl-4-(4-methylamino-piperidin-1-yl)-4-...)
Show SMILES CNC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Show InChI InChI=1S/C34H54N4O6S/c1-23(2)44-34(43)31(40)28(20-25-13-9-6-10-14-25)36-33(42)29(22-45-4)37-32(41)26(19-24-11-7-5-8-12-24)21-30(39)38-17-15-27(35-3)16-18-38/h5,7-8,11-12,23,25-29,31,35,40H,6,9-10,13-22H2,1-4H3,(H,36,42)(H,37,41)/t26-,28+,29+,31-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine pepsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against plasmin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084648
PNG
(5-[1-[2-(4-Chloro-phenylsulfanyl)-5-nitro-phenyl]-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2ccc(Cl)cc2)c(C=C2SC(S)=NC2=O)c1 |w:16.16,c:21|
Show InChI InChI=1S/C16H9ClN2O3S3/c17-10-1-4-12(5-2-10)24-13-6-3-11(19(21)22)7-9(13)8-14-15(20)18-16(23)25-14/h1-8H,(H,18,20,23)
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084663
PNG
(3-Acetylamino-N-[2-carboxy-1-(1-{1-[2-(1-carboxy-2...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14?,16-,17+,18-,19-,22-,23-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084659
PNG
(3-Bromo-5-chloro-N-[5-chloro-2-(1-chloro-naphthale...)
Show SMILES Oc1c(Br)cc(Cl)cc1C(=O)Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C23H13BrCl3NO3/c24-17-10-14(26)9-16(22(17)29)23(30)28-18-11-13(25)6-8-19(18)31-20-7-5-12-3-1-2-4-15(12)21(20)27/h1-11,29H,(H,28,30)
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n/an/a 6.20E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084678
PNG
(5-Chloro-2-(4-chloro-benzenesulfonylamino)-N-[3-ch...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C29H18Cl4N2O4S/c30-17-5-9-20(10-6-17)40(37,38)35-26-12-7-18(31)15-23(26)29(36)34-19-8-13-28(25(33)16-19)39-27-14-11-24(32)21-3-1-2-4-22(21)27/h1-16,35H,(H,34,36)
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n/an/a 6.50E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50084623
PNG
(4-Azido-1-(toluene-4-sulfonyl)-pyrrolidine-2-carbo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CC(CC1C(=O)N[C@@H](Cc1ccccc1)C=O)N=[N+]=[N-]
Show InChI InChI=1S/C21H23N5O4S/c1-15-7-9-19(10-8-15)31(29,30)26-13-17(24-25-22)12-20(26)21(28)23-18(14-27)11-16-5-3-2-4-6-16/h2-10,14,17-18,20H,11-13H2,1H3,(H,23,28)/t17?,18-,20?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin B.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50072044
PNG
(CHEMBL419508 | [(4S,7S,10aS)-4-((S)-2-Hydroxy-5-ox...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCC[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N12
Show InChI InChI=1S/C23H29N3O7/c27-19-12-17(22(30)33-19)24-20(28)18-11-5-9-15-8-4-10-16(21(29)26(15)18)25-23(31)32-13-14-6-2-1-3-7-14/h1-3,6-7,15-18,22,30H,4-5,8-13H2,(H,24,28)(H,25,31)/t15-,16-,17-,18-,22?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against caspase-3.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50084689
PNG
(CHEMBL430888 | N*4*-Hydroxy-2-isobutyl-N*1*-(1-met...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC#C)C(=O)NO
Show InChI InChI=1S/C22H31N3O4S/c1-5-11-30-14-18(21(27)25-29)17(12-15(2)3)20(26)24-19(22(28)23-4)13-16-9-7-6-8-10-16/h1,6-10,15,17-19,29H,11-14H2,2-4H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) with respect to matrix metalloprotease-1 (MMP-1).


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50084679
PNG
(2-[1-(2-Carboxy-2-hydroxy-ethylcarbamoyl)-2-phenyl...)
Show SMILES O[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(CCc1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17?,18-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50072046
PNG
((S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H26N4O9S/c1-8(24)20-10(5-14(25)26)16(28)21-9-3-2-4-13-23(18(9)30)12(7-33-13)17(29)22-11-6-15(27)32-19(11)31/h9-13,19,31H,2-7H2,1H3,(H,20,24)(H,21,28)(H,22,29)(H,25,26)/t9-,10-,11-,12-,13+,19?/m0/s1
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n/an/a 1.04E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 2.11E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084687
PNG
(3-Acetylamino-N-[2-carboxy-1-(1-{1-[2-(1-carboxy-2...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14?,16-,17-,18-,19-,22-,23-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protease


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084640
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCN(C)C
Show InChI InChI=1S/C42H71N7O5/c1-7-8-19-36(48-26-27-49(42(54)47-24-22-46(6)23-25-47)37(41(48)53)29-33-17-13-10-14-18-33)40(52)44-35(28-32-15-11-9-12-16-32)38(50)30-34(31(2)3)39(51)43-20-21-45(4)5/h10,13-14,17-18,31-32,34-38,50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,43,51)(H,44,52)/t34-,35-,36-,37+,38-/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065674
PNG
((E)-(S)-6-Carbamoyl-4-[(S)-2-((S)-2-cyclopentylsul...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)(C)C
Show InChI InChI=1S/C31H46N4O6S/c1-6-41-26(37)18-16-22(15-17-25(32)36)33-28(38)24(19-21-13-11-20(2)12-14-21)34-29(39)27(31(3,4)5)35-30(40)42-23-9-7-8-10-23/h11-14,16,18,22-24,27H,6-10,15,17,19H2,1-5H3,(H2,32,36)(H,33,38)(H,34,39)(H,35,40)/b18-16+/t22-,24-,27+/m0/s1
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n/an/an/an/a 56n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Effective concentration against human rhinovirus 3C protease.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084657
PNG
(1-Benzo[b]thiophen-6-ylmethyl-2,3-dioxo-2,3-dihydr...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4ccsc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C18H12N2O3S/c19-17(22)12-3-4-14-13(8-12)16(21)18(23)20(14)9-10-1-2-11-5-6-24-15(11)7-10/h1-8H,9H2,(H2,19,22)
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n/an/an/an/a>5.60E+3n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Effective concentration against human rhinovirus-14 3C.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084675
PNG
(CHEMBL114869 | {1-[1-(1-Dimethylcarbamoylmethyl-2-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)N(C)C)C=O
Show InChI InChI=1S/C29H38N4O6/c1-20(2)15-24(32-29(38)39-19-22-13-9-6-10-14-22)28(37)31-25(16-21-11-7-5-8-12-21)27(36)30-23(18-34)17-26(35)33(3)4/h5-14,18,20,23-25H,15-17,19H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t23-,24-,25-/m0/s1
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n/an/an/an/a 1.30E+3n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The effective concentration against Protease 3C


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065602
PNG
(CHEMBL95173 | {(S)-1-[(S)-1-((S)-3-Carbamoyl-1-for...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)15-23(32-28(37)38-18-21-11-7-4-8-12-21)27(36)31-24(16-20-9-5-3-6-10-20)26(35)30-22(17-33)13-14-25(29)34/h3-12,17,19,22-24H,13-16,18H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-/m0/s1
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n/an/an/an/a 6.60E+4n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The effective concentration against Protease 3C


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50084671
PNG
(4-{2-(4-Fluoro-benzyl)-7-methyl-5-[(5-methyl-isoxa...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)on1)Cc1ccc(F)cc1
Show InChI InChI=1S/C32H41FN4O7/c1-5-43-29(39)11-10-25(17-22-12-13-34-30(22)40)35-31(41)23(16-21-6-8-24(33)9-7-21)18-28(38)26(14-19(2)3)36-32(42)27-15-20(4)44-37-27/h6-11,15,19,22-23,25-26H,5,12-14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b11-10+/t22-,23+,25+,26-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Effective concentration against human rhinovirus 3C protease.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%