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PubMed code 3906126

Compile data set for download or QSAR
Found 10 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
Renin


(Homo sapiens (Human))		BDBM50025927
PNG
(CHEMBL3143966 | {1-[1-[1-(2,2-Difluoro-2-{2-methyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H54F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-32H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25?,29-,30?,31?,32?/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50025928
PNG
(CHEMBL57121 | {1-[1-[1-(1-Hydroxy-2-{2-methyl-1-[(...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H58N8O7/c1-8-26(4)35(38(53)43-23-28-16-12-13-17-42-28)48-34(50)21-33(49)30(18-25(2)3)45-37(52)32(20-29-22-41-24-44-29)46-36(51)31(19-27-14-10-9-11-15-27)47-39(54)55-40(5,6)7/h9-17,22,24-26,30-33,35,49H,8,18-21,23H2,1-7H3,(H,41,44)(H,43,53)(H,45,52)(H,46,51)(H,47,54)(H,48,50)/t26?,30-,31?,32?,33-,35?/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		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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n/an/a 10n/an/an/an/a2.0n/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against pepsin using porcine pepsin (sigma), porcine hemoglobin (sigma) and 0.02 M KCl-HCl buffer (pH 2)

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50025930
PNG
(CHEMBL427581 | {1-[1-[1-(2,2-Difluoro-1-hydroxy-2-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H56F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-33,51H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25?,29-,30?,31?,32?,33+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		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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n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against bovine cathepsin D (sigma)

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50025926
PNG
((1-{2-(1H-Imidazol-4-yl)-1-[3-methyl-1-(2-{2-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H56N8O7/c1-8-26(4)35(38(53)43-23-28-16-12-13-17-42-28)48-34(50)21-33(49)30(18-25(2)3)45-37(52)32(20-29-22-41-24-44-29)46-36(51)31(19-27-14-10-9-11-15-27)47-39(54)55-40(5,6)7/h9-17,22,24-26,30-32,35H,8,18-21,23H2,1-7H3,(H,41,44)(H,43,53)(H,45,52)(H,46,51)(H,47,54)(H,48,50)/t26?,30-,31?,32?,35?/m0/s1
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n/an/a 34n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50025929
PNG
(CHEMBL57399 | {1-[1-[1-(2,2-Difluoro-1-hydroxy-2-{...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H56F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-33,51H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25?,29-,30?,31?,32?,33-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Renin


(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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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50022851
PNG
(CHEMBL413534 | Pro-His-Pro-Phe-His-Phe-Phe-Val-Tyr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=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)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C78H96N16O13/c1-48(2)67(76(104)91-62(41-53-30-32-56(95)33-31-53)69(97)85-58(78(106)107)27-15-16-34-79)93-74(102)63(40-52-25-13-6-14-26-52)88-71(99)59(37-49-19-7-3-8-20-49)86-70(98)60(38-50-21-9-4-10-22-50)87-73(101)64(42-54-44-80-46-83-54)89-72(100)61(39-51-23-11-5-12-24-51)90-75(103)66-29-18-36-94(66)77(105)65(43-55-45-81-47-84-55)92-68(96)57-28-17-35-82-57/h3-14,19-26,30-33,44-48,57-67,82,95H,15-18,27-29,34-43,79H2,1-2H3,(H,80,83)(H,81,84)(H,85,97)(H,86,98)(H,87,101)(H,88,99)(H,89,100)(H,90,103)(H,91,104)(H,92,96)(H,93,102)(H,106,107)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
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n/an/a 9.41E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50022851
PNG
(CHEMBL413534 | Pro-His-Pro-Phe-His-Phe-Phe-Val-Tyr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=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)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C78H96N16O13/c1-48(2)67(76(104)91-62(41-53-30-32-56(95)33-31-53)69(97)85-58(78(106)107)27-15-16-34-79)93-74(102)63(40-52-25-13-6-14-26-52)88-71(99)59(37-49-19-7-3-8-20-49)86-70(98)60(38-50-21-9-4-10-22-50)87-73(101)64(42-54-44-80-46-83-54)89-72(100)61(39-51-23-11-5-12-24-51)90-75(103)66-29-18-36-94(66)77(105)65(43-55-45-81-47-84-55)92-68(96)57-28-17-35-82-57/h3-14,19-26,30-33,44-48,57-67,82,95H,15-18,27-29,34-43,79H2,1-2H3,(H,80,83)(H,81,84)(H,85,97)(H,86,98)(H,87,101)(H,88,99)(H,89,100)(H,90,103)(H,91,104)(H,92,96)(H,93,102)(H,106,107)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against Angiotensin I converting enzyme activity in rabbit

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%