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Compile Data Set for Download or QSAR

Found 170 hits with Last Name = 'jonczyk' and Initial = 'a'   
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))
BDBM50010423
PNG
((Morpholinocarbonyl)-Phe-beta-Ala-ACHPA-Ile N-[(4-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H61N9O7/c1-4-26(2)36(39(54)44-25-30-24-43-27(3)45-37(30)41)48-35(52)23-33(50)31(21-28-11-7-5-8-12-28)46-34(51)15-16-42-38(53)32(22-29-13-9-6-10-14-29)47-40(55)49-17-19-56-20-18-49/h6,9-10,13-14,24,26,28,31-33,36,50H,4-5,7-8,11-12,15-23,25H2,1-3H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H2,41,43,45)/t26-,31-,32-,33-,36-/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010416
PNG
(CHEMBL324692 | [[4-(Ethoxycarbonyl)piperdino]carbo...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C44H67N9O8/c1-5-28(3)39(42(58)48-27-33-26-47-29(4)49-40(33)45)52-38(56)25-36(54)34(23-30-13-9-7-10-14-30)50-37(55)17-20-46-41(57)35(24-31-15-11-8-12-16-31)51-44(60)53-21-18-32(19-22-53)43(59)61-6-2/h8,11-12,15-16,26,28,30,32,34-36,39,54H,5-7,9-10,13-14,17-25,27H2,1-4H3,(H,46,57)(H,48,58)(H,50,55)(H,51,60)(H,52,56)(H2,45,47,49)/t28-,34-,35-,36-,39-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010424
PNG
(BOC-Phe-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrim...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/t24-,25-,30-,31-,32-,34-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010419
PNG
(4-Dimethylamino-piperidine-1-carboxylic acid {1-[2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C43H68N10O6/c1-6-28(2)39(42(58)47-27-32-26-46-29(3)48-40(32)44)51-38(56)25-36(54)34(23-30-13-9-7-10-14-30)49-37(55)17-20-45-41(57)35(24-31-15-11-8-12-16-31)50-43(59)53-21-18-33(19-22-53)52(4)5/h8,11-12,15-16,26,28,30,33-36,39,54H,6-7,9-10,13-14,17-25,27H2,1-5H3,(H,45,57)(H,47,58)(H,49,55)(H,50,59)(H,51,56)(H2,44,46,48)/t28-,34-,35-,36-,39-/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50079440
PNG
(CHEMBL103214 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18+,19+,22+/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen


J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010415
PNG
((1-{1-[2-(3-{1-[(4-Amino-2-methyl-pyrimidin-5-ylme...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C46H72N10O8/c1-7-29(2)40(43(61)50-28-33-27-49-30(3)51-41(33)47)55-39(59)26-37(57)35(24-31-14-10-8-11-15-31)53-38(58)18-21-48-42(60)36(25-32-16-12-9-13-17-32)54-44(62)56-22-19-34(20-23-56)52-45(63)64-46(4,5)6/h9,12-13,16-17,27,29,31,34-37,40,57H,7-8,10-11,14-15,18-26,28H2,1-6H3,(H,48,60)(H,50,61)(H,52,63)(H,53,58)(H,54,62)(H,55,59)(H2,47,49,51)/t29-,35-,36-,37-,40-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010408
PNG
(4-Amino-piperidine-1-carboxylic acid {1-[2-(3-{1-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H64N10O6/c1-4-26(2)37(40(56)46-25-30-24-45-27(3)47-38(30)43)50-36(54)23-34(52)32(21-28-11-7-5-8-12-28)48-35(53)15-18-44-39(55)33(22-29-13-9-6-10-14-29)49-41(57)51-19-16-31(42)17-20-51/h6,9-10,13-14,24,26,28,31-34,37,52H,4-5,7-8,11-12,15-23,25,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,57)(H,50,54)(H2,43,45,47)/t26-,32-,33-,34-,37-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010410
PNG
(CHEMBL323006 | [4-(3-{1-[(4-Amino-2-methyl-pyrimid...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H63N7O7/c1-7-25(2)36(38(52)43-24-29-23-42-26(3)44-37(29)41)47-35(51)22-33(49)31(21-28-16-12-9-13-17-28)45-34(50)19-18-32(48)30(20-27-14-10-8-11-15-27)46-39(53)54-40(4,5)6/h8,10-11,14-15,23,25,28,30-33,36,48-49H,7,9,12-13,16-22,24H2,1-6H3,(H,43,52)(H,45,50)(H,46,53)(H,47,51)(H2,41,42,44)/t25-,30-,31-,32+,33-,36-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010431
PNG
(CHEMBL320726 | [4-(Carboxypiperidino)carbonyl]-Phe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(CC1)C(O)=O)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C42H63N9O8/c1-4-26(2)37(40(56)46-25-31-24-45-27(3)47-38(31)43)50-36(54)23-34(52)32(21-28-11-7-5-8-12-28)48-35(53)15-18-44-39(55)33(22-29-13-9-6-10-14-29)49-42(59)51-19-16-30(17-20-51)41(57)58/h6,9-10,13-14,24,26,28,30,32-34,37,52H,4-5,7-8,11-12,15-23,25H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,59)(H,50,54)(H,57,58)(H2,43,45,47)/t26-,32-,33+,34-,37-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010421
PNG
(BOC-Phe-beta-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H62N8O7/c1-7-25(2)35(38(53)44-24-29-23-43-26(3)45-36(29)41)48-34(51)22-32(49)30(20-27-14-10-8-11-15-27)46-33(50)18-19-42-37(52)31(21-28-16-12-9-13-17-28)47-39(54)55-40(4,5)6/h9,12-13,16-17,23,25,27,30-32,35,49H,7-8,10-11,14-15,18-22,24H2,1-6H3,(H,42,52)(H,44,53)(H,46,50)(H,47,54)(H,48,51)(H2,41,43,45)/t25-,30+,31+,32-,35-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50368156
PNG
(CHEMBL1203096)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H63N9O6/c1-6-25(2)36(39(55)45-24-29-23-44-26(3)46-37(29)41)49-34(52)21-32(50)30(19-27-13-9-7-10-14-27)47-33(51)17-18-43-38(54)31(20-28-15-11-8-12-16-28)48-35(53)22-40(4,5)42/h8,11-12,15-16,23,25,27,30-32,36,50H,6-7,9-10,13-14,17-22,24,42H2,1-5H3,(H,43,54)(H,45,55)(H,47,51)(H,48,53)(H,49,52)(H2,41,44,46)/t25-,30-,31+,32-,36-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010426
PNG
(CHEMBL324588 | {3-[(3-{1-[(4-Amino-2-methyl-pyrimi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H61N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010433
PNG
(BOC-Phe-His-Leu-psi-[CHOHCH2]Val-Ile-His-OH | CHEM...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C44H67N9O9/c1-10-27(6)37(41(58)51-35(42(59)60)19-30-22-46-24-48-30)53-38(55)31(26(4)5)20-36(54)32(16-25(2)3)49-40(57)34(18-29-21-45-23-47-29)50-39(56)33(17-28-14-12-11-13-15-28)52-43(61)62-44(7,8)9/h11-15,21-27,31-37,54H,10,16-20H2,1-9H3,(H,45,47)(H,46,48)(H,49,57)(H,50,56)(H,51,58)(H,52,61)(H,53,55)(H,59,60)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50079444
PNG
(CHEMBL317887 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18+,21+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen


J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010427
PNG
(BOC-Phe-Gly-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrim...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C39H60N8O7/c1-7-24(2)34(37(52)42-22-28-21-41-25(3)44-35(28)40)47-32(49)20-31(48)29(18-26-14-10-8-11-15-26)45-33(50)23-43-36(51)30(19-27-16-12-9-13-17-27)46-38(53)54-39(4,5)6/h9,12-13,16-17,21,24,26,29-31,34,48H,7-8,10-11,14-15,18-20,22-23H2,1-6H3,(H,42,52)(H,43,51)(H,45,50)(H,46,53)(H,47,49)(H2,40,41,44)/t24-,29+,30+,31-,34-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002969
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncc(CO)n1C
Show InChI InChI=1S/C35H54N6O6S2/c1-40-27(22-42)21-37-34(40)49-18-15-30(43)28(19-24-9-5-3-6-10-24)38-32(44)29(23-48-2)39-33(45)31(20-25-11-7-4-8-12-25)47-35(46)41-16-13-26(36)14-17-41/h4,7-8,11-12,21,24,26,28-31,42-43H,3,5-6,9-10,13-20,22-23,36H2,1-2H3,(H,38,44)(H,39,45)/t28-,29-,30-,31-/m0/s1
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n/an/a 2.60n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010432
PNG
(BOC-Phe-Gly-ACHPA-Ile N-(3-Pyridylmethyl)amide | C...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
Show InChI InChI=1S/C39H58N6O7/c1-6-26(2)35(37(50)41-24-29-18-13-19-40-23-29)45-33(47)22-32(46)30(20-27-14-9-7-10-15-27)43-34(48)25-42-36(49)31(21-28-16-11-8-12-17-28)44-38(51)52-39(3,4)5/h8,11-13,16-19,23,26-27,30-32,35,46H,6-7,9-10,14-15,20-22,24-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)(H,45,47)/t26-,30+,31+,32-,35-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010429
PNG
(CHEMBL323967 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
Show InChI InChI=1S/C43H56N8O7/c1-6-28(2)38(41(56)46-25-31-18-13-19-44-24-31)51-37(53)23-36(52)33(20-29-14-9-7-10-15-29)48-40(55)35(22-32-26-45-27-47-32)49-39(54)34(21-30-16-11-8-12-17-30)50-42(57)58-43(3,4)5/h7-19,24,26-28,33-36,38,52H,6,20-23,25H2,1-5H3,(H,45,47)(H,46,56)(H,48,55)(H,49,54)(H,50,57)(H,51,53)/t28-,33-,34-,35-,36-,38-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010417
PNG
(BOC-Phe-beta-Ala-Leu-psi[CHOHCH2]Val-Ile N-[(4-ami...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H66N8O7/c1-11-26(6)35(39(54)45-23-29-22-44-27(7)46-36(29)42)49-37(52)30(25(4)5)21-33(50)31(19-24(2)3)47-34(51)17-18-43-38(53)32(20-28-15-13-12-14-16-28)48-40(55)56-41(8,9)10/h12-16,22,24-26,30-33,35,50H,11,17-21,23H2,1-10H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,30-,31-,32-,33-,35-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010413
PNG
(CHEMBL324624 | [4-(3-{1-[(4-Amino-2-methyl-pyrimid...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H63N7O7/c1-7-25(2)36(38(52)43-24-29-23-42-26(3)44-37(29)41)47-35(51)22-33(49)31(21-28-16-12-9-13-17-28)45-34(50)19-18-32(48)30(20-27-14-10-8-11-15-27)46-39(53)54-40(4,5)6/h8,10-11,14-15,23,25,28,30-33,36,48-49H,7,9,12-13,16-22,24H2,1-6H3,(H,43,52)(H,45,50)(H,46,53)(H,47,51)(H2,41,42,44)/t25-,30-,31-,32-,33-,36-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50368157
PNG
(CHEMBL1203095)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/t27-,32-,33-,34-,38-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50368155
PNG
(CHEMBL1203094)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C42H67N9O6/c1-7-27(2)38(42(57)46-26-32-25-44-29(4)47-39(32)43)50-37(54)23-35(52)33(21-30-15-10-8-11-16-30)49-40(55)28(3)24-45-41(56)34(22-31-17-12-9-13-18-31)48-36(53)19-14-20-51(5)6/h9,12-13,17-18,25,27-28,30,33-35,38,52H,7-8,10-11,14-16,19-24,26H2,1-6H3,(H,45,56)(H,46,57)(H,48,53)(H,49,55)(H,50,54)(H2,43,44,47)/t27-,28+,33-,34-,35-,38-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002985
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nccs1
Show InChI InChI=1S/C33H49N5O5S3/c1-44-22-27(30(40)36-26(20-23-8-4-2-5-9-23)28(39)14-18-45-32-35-15-19-46-32)37-31(41)29(21-24-10-6-3-7-11-24)43-33(42)38-16-12-25(34)13-17-38/h3,6-7,10-11,15,19,23,25-29,39H,2,4-5,8-9,12-14,16-18,20-22,34H2,1H3,(H,36,40)(H,37,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 5n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010428
PNG
(BOC-Phe-psi[COCH2]Gly-Leu-psi-[CHOHCH2]Val-Ile N-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H65N7O7/c1-11-26(6)36(39(53)44-23-29-22-43-27(7)45-37(29)42)48-38(52)30(25(4)5)21-34(50)31(19-24(2)3)46-35(51)18-17-33(49)32(20-28-15-13-12-14-16-28)47-40(54)55-41(8,9)10/h12-16,22,24-26,30-32,34,36,50H,11,17-21,23H2,1-10H3,(H,44,53)(H,46,51)(H,47,54)(H,48,52)(H2,42,43,45)/t26-,30-,31-,32-,34-,36-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010425
PNG
(BOC-Phe-Gly-Leu-psi[CHOHCH2]Gly-Ile N-[(4-amino-2-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/t25-,29-,30-,31-,32-,34-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010412
PNG
(BOC-Phe-psi[COCH2S]Gly-Leu-psi-[CHOHCH2]Val-Ile N-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H65N7O7S/c1-11-26(6)36(39(53)44-21-29-20-43-27(7)45-37(29)42)48-38(52)30(25(4)5)19-33(49)31(17-24(2)3)46-35(51)23-56-22-34(50)32(18-28-15-13-12-14-16-28)47-40(54)55-41(8,9)10/h12-16,20,24-26,30-33,36,49H,11,17-19,21-23H2,1-10H3,(H,44,53)(H,46,51)(H,47,54)(H,48,52)(H2,42,43,45)/t26-,30-,31-,32-,33-,36-/m0/s1
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E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50079443
PNG
(CHEMBL431829 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-26(42)35(3)19(10-7-11-30-27(28)29)25(41)31-14-20(36)32-18(13-21(37)38)23(39)33-17(24(40)34-22)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,41)(H,32,36)(H,33,39)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen


J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010409
PNG
(CHEMBL112091 | {3-[(3-{1-[(4-Amino-2-methyl-pyrimi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H63N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-33,36,48-49H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,33+,36-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010405
PNG
(CHEMBL113593 | {3-[(3-{1-[(4-Amino-2-methyl-pyrimi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H63N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-33,36,48-49H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,33-,36-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010406
PNG
(CHEMBL325329 | [4-(trimethylammonio)butyryl]-Phe-b...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[N+](C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C42H67N9O6/c1-7-28(2)39(42(57)46-27-32-26-45-29(3)47-40(32)43)50-38(55)25-35(52)33(23-30-15-10-8-11-16-30)48-37(54)20-21-44-41(56)34(24-31-17-12-9-13-18-31)49-36(53)19-14-22-51(4,5)6/h9,12-13,17-18,26,28,30,33-35,39,52H,7-8,10-11,14-16,19-25,27H2,1-6H3,(H6-,43,44,45,46,47,48,49,50,53,54,55,56,57)/p+1/t28-,33-,34-,35-,39-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002967
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1ccccn1
Show InChI InChI=1S/C34H49N5O5S2/c1-45-22-28(32(41)37-27(20-24-10-4-2-5-11-24)29(40)23-46-31-14-8-9-17-36-31)38-33(42)30(21-25-12-6-3-7-13-25)44-34(43)39-18-15-26(35)16-19-39/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,37,41)(H,38,42)/t27-,28-,29-,30-/m0/s1
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n/an/a 8.5n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010420
PNG
(CHEMBL325119 | [4-(3-{1-[(4-Amino-2-methyl-pyrimid...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H61N7O7/c1-7-25(2)36(38(52)43-24-29-23-42-26(3)44-37(29)41)47-35(51)22-33(49)31(21-28-16-12-9-13-17-28)45-34(50)19-18-32(48)30(20-27-14-10-8-11-15-27)46-39(53)54-40(4,5)6/h8,10-11,14-15,23,25,28,30-31,33,36,49H,7,9,12-13,16-22,24H2,1-6H3,(H,43,52)(H,45,50)(H,46,53)(H,47,51)(H2,41,42,44)/t25-,30-,31-,33-,36-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002989
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C35H51N5O5S2/c1-46-24-29(39-34(43)31(23-26-12-6-3-7-13-26)45-35(44)40-19-15-27(36)16-20-40)33(42)38-28(22-25-10-4-2-5-11-25)30(41)17-21-47-32-14-8-9-18-37-32/h3,6-9,12-14,18,25,27-31,41H,2,4-5,10-11,15-17,19-24,36H2,1H3,(H,38,42)(H,39,43)/t28-,29?,30-,31-/m0/s1
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n/an/a 9.30n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002977
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnc(C)s1
Show InChI InChI=1S/C33H50N6O5S3/c1-22-37-38-32(47-22)46-18-15-28(40)26(19-23-9-5-3-6-10-23)35-30(41)27(21-45-2)36-31(42)29(20-24-11-7-4-8-12-24)44-33(43)39-16-13-25(34)14-17-39/h4,7-8,11-12,23,25-29,40H,3,5-6,9-10,13-21,34H2,1-2H3,(H,35,41)(H,36,42)/t26-,27-,28-,29-/m0/s1
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n/an/a 16n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002992
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1
Show InChI InChI=1S/C31H47N7O5S2/c1-44-18-25(28(40)35-24(16-21-8-4-2-5-9-21)26(39)19-45-30-33-20-34-37-30)36-29(41)27(17-22-10-6-3-7-11-22)43-31(42)38-14-12-23(32)13-15-38/h3,6-7,10-11,20-21,23-27,39H,2,4-5,8-9,12-19,32H2,1H3,(H,35,40)(H,36,41)(H,33,34,37)/t24-,25-,26-,27-/m0/s1
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n/an/a 16n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010422
PNG
(CHEMBL545512 | H-Phe-beta-Ala-ACHPA-Ile N-[(4-amin...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C35H54N8O5/c1-4-22(2)32(35(48)40-21-26-20-39-23(3)41-33(26)37)43-31(46)19-29(44)28(18-25-13-9-6-10-14-25)42-30(45)15-16-38-34(47)27(36)17-24-11-7-5-8-12-24/h5,7-8,11-12,20,22,25,27-29,32,44H,4,6,9-10,13-19,21,36H2,1-3H3,(H,38,47)(H,40,48)(H,42,45)(H,43,46)(H2,37,39,41)/t22-,27-,28-,29-,32-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50010424
PNG
(BOC-Phe-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrim...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/t24-,25-,30-,31-,32-,34-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine Cathepsin D


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010430
PNG
(BOC-Phe-N-(CH2)3CO-ACHPA-Ile N-[(4-amino-2-methyl-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H64N8O7/c1-7-26(2)36(39(54)45-25-30-24-44-27(3)46-37(30)42)49-35(52)23-33(50)31(21-28-15-10-8-11-16-28)47-34(51)19-14-20-43-38(53)32(22-29-17-12-9-13-18-29)48-40(55)56-41(4,5)6/h9,12-13,17-18,24,26,28,31-33,36,50H,7-8,10-11,14-16,19-23,25H2,1-6H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,31+,32+,33-,36-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002974
PNG
(4-Amino-piperidine-1-carboxylic acid 1-[1-[1-cyclo...)
Show SMILES NC1CCN(CC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C37H51N7O5S/c38-28-14-18-44(19-15-28)37(48)49-33(22-27-11-5-2-6-12-27)36(47)43-31(23-29-24-39-25-41-29)35(46)42-30(21-26-9-3-1-4-10-26)32(45)16-20-50-34-13-7-8-17-40-34/h2,5-8,11-13,17,24-26,28,30-33,45H,1,3-4,9-10,14-16,18-23,38H2,(H,39,41)(H,42,46)(H,43,47)/t30-,31-,32-,33-/m0/s1
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n/an/a 33n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002979
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnnn1C
Show InChI InChI=1S/C32H50N8O5S2/c1-39-31(36-37-38-39)47-18-15-27(41)25(19-22-9-5-3-6-10-22)34-29(42)26(21-46-2)35-30(43)28(20-23-11-7-4-8-12-23)45-32(44)40-16-13-24(33)14-17-40/h4,7-8,11-12,22,24-28,41H,3,5-6,9-10,13-21,33H2,1-2H3,(H,34,42)(H,35,43)/t25-,26-,27-,28-/m0/s1
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n/an/a 34n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002975
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C36H53N5O5S/c1-2-11-29(39-35(44)32(25-27-14-7-4-8-15-27)46-36(45)41-21-17-28(37)18-22-41)34(43)40-30(24-26-12-5-3-6-13-26)31(42)19-23-47-33-16-9-10-20-38-33/h4,7-10,14-16,20,26,28-32,42H,2-3,5-6,11-13,17-19,21-25,37H2,1H3,(H,39,44)(H,40,43)/t29?,30-,31-,32-/m0/s1
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n/an/a 37n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002972
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccccc1=O
Show InChI InChI=1S/C34H49N5O6S/c1-46-23-28(32(42)36-27(20-24-10-4-2-5-11-24)29(40)22-39-17-9-8-14-31(39)41)37-33(43)30(21-25-12-6-3-7-13-25)45-34(44)38-18-15-26(35)16-19-38/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,36,42)(H,37,43)/t27-,28-,29-,30-/m0/s1
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n/an/a 41n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002987
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncccn1
Show InChI InChI=1S/C34H50N6O5S2/c1-46-23-28(39-32(43)30(22-25-11-6-3-7-12-25)45-34(44)40-18-13-26(35)14-19-40)31(42)38-27(21-24-9-4-2-5-10-24)29(41)15-20-47-33-36-16-8-17-37-33/h3,6-8,11-12,16-17,24,26-30,41H,2,4-5,9-10,13-15,18-23,35H2,1H3,(H,38,42)(H,39,43)/t27-,28-,29-,30-/m0/s1
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n/an/a 41n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002990
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1
Show InChI InChI=1S/C34H49N5O6S/c1-46-23-28(32(41)37-27(20-24-10-4-2-5-11-24)29(40)22-44-31-14-8-9-17-36-31)38-33(42)30(21-25-12-6-3-7-13-25)45-34(43)39-18-15-26(35)16-19-39/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,37,41)(H,38,42)/t27-,28-,29-,30-/m0/s1
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n/an/a 42n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50079442
PNG
(CHEMBL105553 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CN(C)C(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)32-17(10-7-11-30-27(28)29)26(42)35(3)14-20(36)31-19(13-21(37)38)23(39)33-18(24(40)34-22)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,36)(H,32,41)(H,33,39)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18+,19+,22+/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen


J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002994
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-4-(pyr...)
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)CCSc1ccccn1
Show InChI InChI=1S/C36H51N5O5S2/c1-36(2,3)48(45,46)24-28(20-26-12-6-4-7-13-26)34(43)41-31(22-29-23-37-25-39-29)35(44)40-30(21-27-14-8-5-9-15-27)32(42)17-19-47-33-16-10-11-18-38-33/h4,6-7,10-13,16,18,23,25,27-28,30-32,42H,5,8-9,14-15,17,19-22,24H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28-,30+,31+,32+/m1/s1
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n/an/a 46n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50002973
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccncc1
Show InChI InChI=1S/C35H51N5O5S2/c1-46-24-30(39-34(43)32(23-26-10-6-3-7-11-26)45-35(44)40-19-14-27(36)15-20-40)33(42)38-29(22-25-8-4-2-5-9-25)31(41)16-21-47-28-12-17-37-18-13-28/h3,6-7,10-13,17-18,25,27,29-32,41H,2,4-5,8-9,14-16,19-24,36H2,1H3,(H,38,42)(H,39,43)/t29-,30-,31-,32-/m0/s1
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n/an/a 53n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002976
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1
Show InChI InChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1
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n/an/a 56n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50002980
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CCCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C37H55N5O5S/c1-2-3-16-30(40-36(45)33(26-28-14-8-5-9-15-28)47-37(46)42-22-18-29(38)19-23-42)35(44)41-31(25-27-12-6-4-7-13-27)32(43)20-24-48-34-17-10-11-21-39-34/h5,8-11,14-15,17,21,27,29-33,43H,2-4,6-7,12-13,16,18-20,22-26,38H2,1H3,(H,40,45)(H,41,44)/t30?,31-,32-,33-/m0/s1
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n/an/a 58n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50010411
PNG
(CHEMBL113209 | {3-[(3-{1-[(4-Amino-2-methyl-pyrimi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CS(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H61N7O8S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-56(54)23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)55-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-,56?/m0/s1
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n/an/a 70n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against human renin


J Med Chem 34: 3267-80 (1991)


Article DOI: 10.1021/jm00115a016
BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
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