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Compile Data Set for Download or QSAR

Found 148 hits with Last Name = 'lin' and Initial = 'ty'   
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
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rhesus monkey plasma renin.


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025937
PNG
(CHEMBL3144417 | CHEMBL50944 | {1-[1-{3-[1-(1-Carba...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C44H62N8O8/c1-4-60-44(59)52-36(23-31-18-12-7-13-19-31)42(57)51-37(24-32-26-46-27-47-32)43(58)49-33(21-29-14-8-5-9-15-29)38(53)25-39(54)48-35(20-28(2)3)41(56)50-34(40(45)55)22-30-16-10-6-11-17-30/h6-7,10-13,16-19,26-29,33-38,53H,4-5,8-9,14-15,20-25H2,1-3H3,(H2,45,55)(H,46,47)(H,48,54)(H,49,58)(H,50,56)(H,51,57)(H,52,59)/t33-,34-,35-,36-,37-,38-/s2
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0.520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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0.540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025945
PNG
(CHEMBL3144416 | CHEMBL557742 | {1-[1-{3-[1-(1-Carb...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C46H66N8O8/c1-29(2)21-36(42(58)52-35(41(47)57)23-31-17-11-7-12-18-31)50-40(56)26-39(55)34(22-30-15-9-6-10-16-30)51-44(60)38(25-33-27-48-28-49-33)53-43(59)37(24-32-19-13-8-14-20-32)54-45(61)62-46(3,4)5/h7-8,11-14,17-20,27-30,34-39,55H,6,9-10,15-16,21-26H2,1-5H3,(H2,47,57)(H,48,49)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)/t34-,35-,36-,37-,38-,39-/s2
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0.880n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025941
PNG
(CHEMBL3144415 | CHEMBL50966 | {1-[1-{3-[1-(1-Carba...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C45H64N8O8/c1-28(2)20-36(42(57)51-35(41(46)56)22-31-16-10-6-11-17-31)49-40(55)25-39(54)34(21-30-14-8-5-9-15-30)50-44(59)38(24-33-26-47-27-48-33)52-43(58)37(53-45(60)61-29(3)4)23-32-18-12-7-13-19-32/h6-7,10-13,16-19,26-30,34-39,54H,5,8-9,14-15,20-25H2,1-4H3,(H2,46,56)(H,47,48)(H,49,55)(H,50,59)(H,51,57)(H,52,58)(H,53,60)/t34-,35-,36-,37-,38-,39-/s2
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288674
PNG
(CHEMBL420674 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H42N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,25,27,31H,11-12,19-24H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/t27-,31+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288673
PNG
(CHEMBL264455 | {4-[((S)-1-Benzoyl-pyrrolidine-2-ca...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/t32-,34+,35+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288672
PNG
(CHEMBL113362 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES COc1cccc(CC[C@H](CP(O)(=O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C36H44N3O7P/c1-25(2)22-32(34(41)37-28-13-5-4-6-14-28)38-33(40)27(19-18-26-12-11-15-29(23-26)46-3)24-47(44,45)21-10-9-20-39-35(42)30-16-7-8-17-31(30)36(39)43/h4-8,11-17,23,25,27,32H,9-10,18-22,24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288683
PNG
(CHEMBL109438 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES COc1ccc(CC[C@H](CP(O)(=O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C36H44N3O7P/c1-25(2)23-32(34(41)37-28-11-5-4-6-12-28)38-33(40)27(18-15-26-16-19-29(46-3)20-17-26)24-47(44,45)22-10-9-21-39-35(42)30-13-7-8-14-31(30)36(39)43/h4-8,11-14,16-17,19-20,25,27,32H,9-10,15,18,21-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288672
PNG
(CHEMBL113362 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES COc1cccc(CC[C@H](CP(O)(=O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C36H44N3O7P/c1-25(2)22-32(34(41)37-28-13-5-4-6-14-28)38-33(40)27(19-18-26-12-11-15-29(23-26)46-3)24-47(44,45)21-10-9-20-39-35(42)30-16-7-8-17-31(30)36(39)43/h4-8,11-17,23,25,27,32H,9-10,18-22,24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against Nicotinic acetylcholine receptor using [3H]-(-)-nicotine radioligand


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288677
PNG
(CHEMBL324691 | [(E)-4-(1,3-Dioxo-1,3-dihydro-isoin...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)=CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H40N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,24-25,31H,11-12,19-23H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/b27-24+/t31-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288677
PNG
(CHEMBL324691 | [(E)-4-(1,3-Dioxo-1,3-dihydro-isoin...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)=CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H40N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,24-25,31H,11-12,19-23H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/b27-24+/t31-/m0/s1
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4.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288678
PNG
(CHEMBL320968 | [(S)-2-((S)-3-Methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1Cc2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H44N3O5P/c1-26(2)23-32(34(40)36-30-16-7-4-8-17-30)37-33(39)29(20-19-27-13-5-3-6-14-27)25-44(42,43)22-12-11-21-38-24-28-15-9-10-18-31(28)35(38)41/h3-10,13-18,26,29,32H,11-12,19-25H2,1-2H3,(H,36,40)(H,37,39)(H,42,43)/t29-,32+/m1/s1
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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288681
PNG
((4-Benzoylamino-butyl)-[(S)-2-((S)-3-methyl-1-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H44N3O5P/c1-26(2)24-31(34(40)36-30-18-10-5-11-19-30)37-33(39)29(21-20-27-14-6-3-7-15-27)25-43(41,42)23-13-12-22-35-32(38)28-16-8-4-9-17-28/h3-11,14-19,26,29,31H,12-13,20-25H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/t29-,31+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50282554
PNG
(((R)-1-{(S)-2-[(1-Acetyl-pyrrolidine-2-carbonyl)-a...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(O)(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C1CCCN1C(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H50N5O7P/c1-23(2)21-30(34(44)38-29-15-10-7-11-16-29)39-33(43)28(19-18-27-13-8-6-9-14-27)22-48(46,47)25(4)37-32(42)24(3)36-35(45)31-17-12-20-40(31)26(5)41/h6-11,13-16,23-25,28,30-31H,12,17-22H2,1-5H3,(H,36,45)(H,37,42)(H,38,44)(H,39,43)(H,46,47)/t24-,25+,28?,30-,31?/m0/s1
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6.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant stromelysin-1.


Bioorg Med Chem Lett 4: 1221-1224 (1994)


Article DOI: 10.1016/S0960-894X(01)80334-6
BindingDB Entry DOI: 10.7270/Q2125SM3
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288687
PNG
(CHEMBL111975 | {4-[((S)-1-Acetyl-pyrrolidine-2-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H49N4O6P/c1-25(2)23-30(33(41)36-29-15-8-5-9-16-29)37-32(40)28(19-18-27-13-6-4-7-14-27)24-45(43,44)22-11-10-20-35-34(42)31-17-12-21-38(31)26(3)39/h4-9,13-16,25,28,30-31H,10-12,17-24H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t28-,30+,31+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405191
PNG
(CHEMBL269752)
Show SMILES CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rabbit plasma renin.


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288678
PNG
(CHEMBL320968 | [(S)-2-((S)-3-Methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1Cc2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H44N3O5P/c1-26(2)23-32(34(40)36-30-16-7-4-8-17-30)37-33(39)29(20-19-27-13-5-3-6-14-27)25-44(42,43)22-12-11-21-38-24-28-15-9-10-18-31(28)35(38)41/h3-10,13-18,26,29,32H,11-12,19-25H2,1-2H3,(H,36,40)(H,37,39)(H,42,43)/t29-,32+/m1/s1
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7.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025946
PNG
(4-[2-(2-Acetylamino-3-phenyl-propionylamino)-3-(1H...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C43H60N8O7/c1-27(2)19-35(41(56)50-34(40(44)55)21-30-15-9-5-10-16-30)48-39(54)24-38(53)33(20-29-13-7-4-8-14-29)49-43(58)37(23-32-25-45-26-46-32)51-42(57)36(47-28(3)52)22-31-17-11-6-12-18-31/h5-6,9-12,15-18,25-27,29,33-38,53H,4,7-8,13-14,19-24H2,1-3H3,(H2,44,55)(H,45,46)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t33-,34-,35-,36-,37-,38-/s2
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7.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405191
PNG
(CHEMBL269752)
Show SMILES CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
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8.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405191
PNG
(CHEMBL269752)
Show SMILES CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288683
PNG
(CHEMBL109438 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES COc1ccc(CC[C@H](CP(O)(=O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C36H44N3O7P/c1-25(2)23-32(34(41)37-28-11-5-4-6-12-28)38-33(40)27(18-15-26-16-19-29(46-3)20-17-26)24-47(44,45)22-10-9-21-39-35(42)30-13-7-8-14-31(30)36(39)43/h4-8,11-14,16-17,19-20,25,27,32H,9-10,15,18,21-24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288673
PNG
(CHEMBL264455 | {4-[((S)-1-Benzoyl-pyrrolidine-2-ca...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/t32-,34+,35+/m1/s1
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13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025948
PNG
(5-Cyclohexyl-3-hydroxy-4-[3-(1H-imidazol-4-yl)-2-(...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C40H55N7O7/c1-26(2)18-33(39(52)47-32(38(41)51)20-28-14-8-4-9-15-28)44-36(49)22-35(48)31(19-27-12-6-3-7-13-27)46-40(53)34(21-29-23-42-25-43-29)45-37(50)24-54-30-16-10-5-11-17-30/h4-5,8-11,14-17,23,25-27,31-35,48H,3,6-7,12-13,18-22,24H2,1-2H3,(H2,41,51)(H,42,43)(H,44,49)(H,45,50)(H,46,53)(H,47,52)/t31-,32-,33-,34-,35-/s2
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50282555
PNG
(({(S)-2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(O)(=O)CNC(=O)[C@H](C)NC(=O)C1CCCN1C(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H48N5O7P/c1-23(2)20-29(33(43)37-28-14-9-6-10-15-28)38-32(42)27(18-17-26-12-7-5-8-13-26)21-47(45,46)22-35-31(41)24(3)36-34(44)30-16-11-19-39(30)25(4)40/h5-10,12-15,23-24,27,29-30H,11,16-22H2,1-4H3,(H,35,41)(H,36,44)(H,37,43)(H,38,42)(H,45,46)/t24-,27?,29-,30?/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant stromelysin-1.


Bioorg Med Chem Lett 4: 1221-1224 (1994)


Article DOI: 10.1016/S0960-894X(01)80334-6
BindingDB Entry DOI: 10.7270/Q2125SM3
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288699
PNG
((4-Ethoxycarbonylamino-butyl)-[(S)-2-((S)-3-methyl...)
Show SMILES CCOC(=O)NCCCCP(O)(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C30H44N3O6P/c1-4-39-30(36)31-19-11-12-20-40(37,38)22-25(18-17-24-13-7-5-8-14-24)28(34)33-27(21-23(2)3)29(35)32-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)/t25-,27+/m1/s1
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288668
PNG
(CHEMBL109829 | [4-(3-Ethyl-ureido)-butyl]-[(S)-2-(...)
Show SMILES CCNC(=O)NCCCCP(O)(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C30H45N4O5P/c1-4-31-30(37)32-19-11-12-20-40(38,39)22-25(18-17-24-13-7-5-8-14-24)28(35)34-27(21-23(2)3)29(36)33-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,33,36)(H,34,35)(H,38,39)(H2,31,32,37)/t25-,27+/m1/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405192
PNG
(CHEMBL2028990)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H74N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h5-13,15-20,31-36,42-49,70H,14,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50405191
PNG
(CHEMBL269752)
Show SMILES CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288668
PNG
(CHEMBL109829 | [4-(3-Ethyl-ureido)-butyl]-[(S)-2-(...)
Show SMILES CCNC(=O)NCCCCP(O)(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C30H45N4O5P/c1-4-31-30(37)32-19-11-12-20-40(38,39)22-25(18-17-24-13-7-5-8-14-24)28(35)34-27(21-23(2)3)29(36)33-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,33,36)(H,34,35)(H,38,39)(H2,31,32,37)/t25-,27+/m1/s1
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2)


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288674
PNG
(CHEMBL420674 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H42N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,25,27,31H,11-12,19-24H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/t27-,31+/m1/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50282539
PNG
(((R)-1-{(S)-2-[(1-Benzoyl-pyrrolidine-2-carbonyl)-...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(O)(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C40H52N5O7P/c1-27(2)25-34(38(48)43-33-19-12-7-13-20-33)44-37(47)32(23-22-30-15-8-5-9-16-30)26-53(51,52)29(4)42-36(46)28(3)41-39(49)35-21-14-24-45(35)40(50)31-17-10-6-11-18-31/h5-13,15-20,27-29,32,34-35H,14,21-26H2,1-4H3,(H,41,49)(H,42,46)(H,43,48)(H,44,47)(H,51,52)/t28-,29+,32?,34-,35?/m0/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant stromelysin-1.


Bioorg Med Chem Lett 4: 1221-1224 (1994)


Article DOI: 10.1016/S0960-894X(01)80334-6
BindingDB Entry DOI: 10.7270/Q2125SM3
More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus chinensis)
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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21n/an/an/an/an/an/a7.4n/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rhizopuspepsin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288682
PNG
(CHEMBL110991 | {4-[((R)-1-Benzoyl-pyrrolidine-2-ca...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C39H51N4O6P/c1-29(2)27-34(37(45)41-33-19-10-5-11-20-33)42-36(44)32(23-22-30-15-6-3-7-16-30)28-50(48,49)26-13-12-24-40-38(46)35-21-14-25-43(35)39(47)31-17-8-4-9-18-31/h3-11,15-20,29,32,34-35H,12-14,21-28H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)(H,48,49)/t32-,34+,35-/m1/s1
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24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50282542
PNG
(({(S)-2-[(1-Benzoyl-pyrrolidine-2-carbonyl)-amino]...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(O)(=O)CNC(=O)[C@H](C)NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C39H50N5O7P/c1-27(2)24-33(37(47)42-32-18-11-6-12-19-32)43-36(46)31(22-21-29-14-7-4-8-15-29)25-52(50,51)26-40-35(45)28(3)41-38(48)34-20-13-23-44(34)39(49)30-16-9-5-10-17-30/h4-12,14-19,27-28,31,33-34H,13,20-26H2,1-3H3,(H,40,45)(H,41,48)(H,42,47)(H,43,46)(H,50,51)/t28-,31?,33-,34?/m0/s1
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24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant stromelysin-1.


Bioorg Med Chem Lett 4: 1221-1224 (1994)


Article DOI: 10.1016/S0960-894X(01)80334-6
BindingDB Entry DOI: 10.7270/Q2125SM3
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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26n/an/an/an/an/an/a7.4n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rat plasma renin at pH of 7.4.


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288675
PNG
(CHEMBL113234 | {4-[((R)-1-Acetyl-pyrrolidine-2-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@H]1CCCN1C(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H49N4O6P/c1-25(2)23-30(33(41)36-29-15-8-5-9-16-29)37-32(40)28(19-18-27-13-6-4-7-14-27)24-45(43,44)22-11-10-20-35-34(42)31-17-12-21-38(31)26(3)39/h4-9,13-16,25,28,30-31H,10-12,17-24H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t28-,30+,31-/m1/s1
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50288681
PNG
((4-Benzoylamino-butyl)-[(S)-2-((S)-3-methyl-1-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H44N3O5P/c1-26(2)24-31(34(40)36-30-18-10-5-11-19-30)37-33(39)29(21-20-27-14-6-3-7-15-27)25-43(41,42)23-13-12-22-35-32(38)28-16-8-4-9-17-28/h3-11,14-19,26,29,31H,12-13,20-25H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/t29-,31+/m1/s1
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (MMP-2).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rabbit liver cathepsin D.


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50405191
PNG
(CHEMBL269752)
Show SMILES CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of porcine pepsin.


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/s2
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28n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of porcine pepsin.


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288679
PNG
(CHEMBL325835 | [(S)-2-((S)-3-Methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H46N3O5P/c1-27(2)24-32(35(41)37-31-18-10-5-11-19-31)38-34(40)30(21-20-28-14-6-3-7-15-28)26-44(42,43)23-13-12-22-36-33(39)25-29-16-8-4-9-17-29/h3-11,14-19,27,30,32H,12-13,20-26H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/t30-,32+/m1/s1
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50282552
PNG
(((R)-1-{(S)-2-[2-((S)-Acetylamino)-propionylamino]...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(O)(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C33H48N5O7P/c1-21(2)19-29(33(43)37-28-15-11-8-12-16-28)38-32(42)27(18-17-26-13-9-7-10-14-26)20-46(44,45)25(6)36-31(41)23(4)35-30(40)22(3)34-24(5)39/h7-16,21-23,25,27,29H,17-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,43)(H,38,42)(H,44,45)/t22-,23-,25+,27?,29-/m0/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant stromelysin-1.


Bioorg Med Chem Lett 4: 1221-1224 (1994)


Article DOI: 10.1016/S0960-894X(01)80334-6
BindingDB Entry DOI: 10.7270/Q2125SM3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50025939
PNG
(CHEMBL3144412 | CHEMBL433477 | {1-[1-{1-Benzyl-3-[...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C46H60N8O8/c1-29(2)21-36(42(58)52-35(41(47)57)23-31-17-11-7-12-18-31)50-40(56)26-39(55)34(22-30-15-9-6-10-16-30)51-44(60)38(25-33-27-48-28-49-33)53-43(59)37(24-32-19-13-8-14-20-32)54-45(61)62-46(3,4)5/h6-20,27-29,34-39,55H,21-26H2,1-5H3,(H2,47,57)(H,48,49)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)/t34-,35-,36-,37-,38-,39-/s2
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49n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288684
PNG
(CHEMBL324004 | [4-(3-Benzyl-ureido)-butyl]-[(S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)NCc1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H47N4O5P/c1-27(2)24-32(34(41)38-31-18-10-5-11-19-31)39-33(40)30(21-20-28-14-6-3-7-15-28)26-45(43,44)23-13-12-22-36-35(42)37-25-29-16-8-4-9-17-29/h3-11,14-19,27,30,32H,12-13,20-26H2,1-2H3,(H,38,41)(H,39,40)(H,43,44)(H2,36,37,42)/t30-,32+/m1/s1
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288693
PNG
((4-Methoxycarbonylamino-butyl)-[(S)-2-((S)-3-methy...)
Show SMILES COC(=O)NCCCCP(O)(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C29H42N3O6P/c1-22(2)20-26(28(34)31-25-14-8-5-9-15-25)32-27(33)24(17-16-23-12-6-4-7-13-23)21-39(36,37)19-11-10-18-30-29(35)38-3/h4-9,12-15,22,24,26H,10-11,16-21H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)(H,36,37)/t24-,26+/m1/s1
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288694
PNG
(CHEMBL322142 | [(S)-2-((S)-3-Methyl-1-phenylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)Oc1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H44N3O6P/c1-26(2)24-31(33(39)36-29-16-8-4-9-17-29)37-32(38)28(21-20-27-14-6-3-7-15-27)25-44(41,42)23-13-12-22-35-34(40)43-30-18-10-5-11-19-30/h3-11,14-19,26,28,31H,12-13,20-25H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)(H,41,42)/t28-,31+/m1/s1
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56n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50288687
PNG
(CHEMBL111975 | {4-[((S)-1-Acetyl-pyrrolidine-2-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C34H49N4O6P/c1-25(2)23-30(33(41)36-29-15-8-5-9-16-29)37-32(40)28(19-18-27-13-6-4-7-14-27)24-45(43,44)22-11-10-20-35-34(42)31-17-12-21-38(31)26(3)39/h4-9,13-16,25,28,30-31H,10-12,17-24H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t28-,30+,31+/m1/s1
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62n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of stromelysin-1 (MMP-3).


Bioorg Med Chem Lett 6: 323-328 (1996)


Article DOI: 10.1016/0960-894X(96)00023-6
BindingDB Entry DOI: 10.7270/Q2X0671M
More data for this
Ligand-Target Pair
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