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Compile Data Set for Download or QSAR

Found 287 hits with Last Name = 'cohen' and Initial = 'n'   
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
LTB4R


(Homo sapiens (Human))
BDBM50317628
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-p...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccncc2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38N2O6/c38-34(39)10-6-22-43-33-9-5-8-28(32(33)11-12-35(40)41)7-3-1-2-4-21-42-31-24-29(26-13-17-36-18-14-26)23-30(25-31)27-15-19-37-20-16-27/h5,8-9,13-20,23-25H,1-4,6-7,10-12,21-22H2,(H,38,39)(H,40,41)
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n/an/a 0.0700n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17945
PNG
((2S,4S,5S)-5-amino-N-butyl-4-hydroxy-9-[(2S)-2-[(m...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](COCOC)Oc2ccccc12)C(C)C
Show InChI InChI=1S/C29H49N3O6/c1-7-8-13-31-28(35)22(20(2)3)14-25(33)23(30)15-29(4,5)16-27(34)32-17-21(18-37-19-36-6)38-26-12-10-9-11-24(26)32/h9-12,20-23,25,33H,7-8,13-19,30H2,1-6H3,(H,31,35)/t21-,22-,23-,25-/m0/s1
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n/an/a 0.100n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317631
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cccc(F)c2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38FNO6/c37-31-11-5-10-28(23-31)30-22-29(26-16-18-38-19-17-26)24-32(25-30)43-20-4-2-1-3-8-27-9-6-12-34(33(27)14-15-36(41)42)44-21-7-13-35(39)40/h5-6,9-12,16-19,22-25H,1-4,7-8,13-15,20-21H2,(H,39,40)(H,41,42)
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n/an/a 0.180n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317632
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyridin-4-yl-5-thio...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccncc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C34H37NO6S/c36-33(37)10-6-19-41-32-9-5-8-26(31(32)11-12-34(38)39)7-3-1-2-4-18-40-30-22-28(25-13-16-35-17-14-25)21-29(23-30)27-15-20-42-24-27/h5,8-9,13-17,20-24H,1-4,6-7,10-12,18-19H2,(H,36,37)(H,38,39)
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n/an/a 0.200n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317625
PNG
(4-{2-(2-Carboxyethyl)-3-[6-([1,1',3,1'']terphenyl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C37H40O6/c38-36(39)20-12-24-43-35-19-11-18-30(34(35)21-22-37(40)41)17-5-1-2-10-23-42-33-26-31(28-13-6-3-7-14-28)25-32(27-33)29-15-8-4-9-16-29/h3-4,6-9,11,13-16,18-19,25-27H,1-2,5,10,12,17,20-24H2,(H,38,39)(H,40,41)
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n/an/a 0.210n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317633
PNG
(4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyridin-4-yl-ph...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccncc2)c1CCC(O)=O
Show InChI InChI=1S/C37H39NO8/c39-36(40)10-6-20-44-33-9-5-8-27(32(33)12-14-37(41)42)7-3-1-2-4-19-43-31-22-29(26-15-17-38-18-16-26)21-30(23-31)28-11-13-34-35(24-28)46-25-45-34/h5,8-9,11,13,15-18,21-24H,1-4,6-7,10,12,14,19-20,25H2,(H,39,40)(H,41,42)
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n/an/a 0.220n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18313
PNG
((2R,4S,5S,7S)-5-amino-N-(2-acetamidoethyl)-4-hydro...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C27H47N3O6/c1-18(2)22(15-21-8-9-25(35-6)26(16-21)36-13-7-12-34-5)17-23(28)24(32)14-19(3)27(33)30-11-10-29-20(4)31/h8-9,16,18-19,22-24,32H,7,10-15,17,28H2,1-6H3,(H,29,31)(H,30,33)/t19-,22+,23+,24+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317634
PNG
(4-{2-(2-Carboxyethyl)-3-[6-(5-thiophen-3-ylbipheny...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C35H38O6S/c36-34(37)15-9-20-41-33-14-8-13-27(32(33)16-17-35(38)39)12-4-1-2-7-19-40-31-23-29(26-10-5-3-6-11-26)22-30(24-31)28-18-21-42-25-28/h3,5-6,8,10-11,13-14,18,21-25H,1-2,4,7,9,12,15-17,19-20H2,(H,36,37)(H,38,39)
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n/an/a 0.360n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317635
PNG
(4-{3-[6-(3-Benzo[1,3]dioxol-5-yl-5-pyrimidin-5-yl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2cncnc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38N2O8/c39-35(40)10-6-16-44-32-9-5-8-25(31(32)12-14-36(41)42)7-3-1-2-4-15-43-30-18-27(17-28(19-30)29-21-37-23-38-22-29)26-11-13-33-34(20-26)46-24-45-33/h5,8-9,11,13,17-23H,1-4,6-7,10,12,14-16,24H2,(H,39,40)(H,41,42)
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n/an/a 0.380n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317636
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3-pyrimidin-5-yl-5-th...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2cncnc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C33H36N2O6S/c36-32(37)10-6-15-41-31-9-5-8-24(30(31)11-12-33(38)39)7-3-1-2-4-14-40-29-18-26(25-13-16-42-22-25)17-27(19-29)28-20-34-23-35-21-28/h5,8-9,13,16-23H,1-4,6-7,10-12,14-15H2,(H,36,37)(H,38,39)
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n/an/a 0.390n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18288
PNG
((2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Show InChI InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-6)26(17-21)35-14-8-13-33-5)18-23(28)24(30)15-20(3)27(31)29-11-7-12-32-4/h9-10,17,19-20,22-24,30H,7-8,11-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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n/an/a 0.400n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18337
PNG
((2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-2-(methylcar...)
Show SMILES CNC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
Show InChI InChI=1S/C31H55N3O6/c1-20(2)23(15-22-11-12-27(39-9)28(16-22)40-14-10-13-38-8)17-25(32)26(35)18-24(21(3)4)29(36)34-19-31(5,6)30(37)33-7/h11-12,16,20-21,23-26,35H,10,13-15,17-19,32H2,1-9H3,(H,33,37)(H,34,36)/t23-,24-,25-,26-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18342
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCN2CCOCC2)C(C)C)ccc1OC
Show InChI InChI=1S/C31H55N3O6/c1-22(2)25(18-24-8-9-29(38-6)30(19-24)40-15-7-14-37-5)20-27(32)28(35)21-26(23(3)4)31(36)33-10-11-34-12-16-39-17-13-34/h8-9,19,22-23,25-28,35H,7,10-18,20-21,32H2,1-6H3,(H,33,36)/t25-,26-,27-,28-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17949
PNG
((2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Show InChI InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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n/an/a 0.400n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LTB4R


(Homo sapiens (Human))
BDBM50317626
PNG
(4-{3-[6-(3-5-Benzo[1,3]dioxolyl-5-thiophen-3-ylphe...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
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n/an/a 0.440n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317624
PNG
(4-(2-(2-carboxyethyl)-3-(6-(4,6-diphenylpyridin-2-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(n2)-c2ccccc2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C36H39NO6/c38-35(39)20-12-24-42-33-19-11-18-28(31(33)21-22-36(40)41)15-5-1-2-10-23-43-34-26-30(27-13-6-3-7-14-27)25-32(37-34)29-16-8-4-9-17-29/h3-4,6-9,11,13-14,16-19,25-26H,1-2,5,10,12,15,20-24H2,(H,38,39)(H,40,41)
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n/an/a 0.480n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17944
PNG
(Renin nonpeptide inhibitor, 4 | methyl N-[(3R)-1-[...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)NC(=O)OC)C(C)C
Show InChI InChI=1S/C29H48N4O5/c1-7-8-13-31-27(36)22(19(2)3)15-25(34)23(30)16-29(4,5)17-26(35)33-18-21(32-28(37)38-6)14-20-11-9-10-12-24(20)33/h9-12,19,21-23,25,34H,7-8,13-18,30H2,1-6H3,(H,31,36)(H,32,37)/t21-,22+,23+,25+/m1/s1
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Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
LTB4R


(Homo sapiens (Human))
BDBM50317637
PNG
(4-(2-(2-Carboxy-ethyl)-3-{6-[3-(2-chloro-pyridin-4...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccnc(Cl)c2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C34H36ClNO6S/c35-32-22-25(13-15-36-32)27-19-28(26-14-18-43-23-26)21-29(20-27)41-16-4-2-1-3-7-24-8-5-9-31(30(24)11-12-34(39)40)42-17-6-10-33(37)38/h5,8-9,13-15,18-23H,1-4,6-7,10-12,16-17H2,(H,37,38)(H,39,40)
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n/an/a 0.570n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317639
PNG
(4-[3-[6-(5-Benzo[1,3]dioxol-5-yl-biphenyl-3-yloxy)...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccc3OCOc3c2)-c2ccccc2)c1CCC(O)=O
Show InChI InChI=1S/C38H40O8/c39-37(40)15-9-21-44-34-14-8-13-28(33(34)17-19-38(41)42)12-4-1-2-7-20-43-32-23-30(27-10-5-3-6-11-27)22-31(24-32)29-16-18-35-36(25-29)46-26-45-35/h3,5-6,8,10-11,13-14,16,18,22-25H,1-2,4,7,9,12,15,17,19-21,26H2,(H,39,40)(H,41,42)
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n/an/a 0.580n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50317638
PNG
(4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-thiophen-3-yl-...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccsc2)-c2ccsc2)c1CCC(O)=O
Show InChI InChI=1S/C33H36O6S2/c34-32(35)10-6-16-39-31-9-5-8-24(30(31)11-12-33(36)37)7-3-1-2-4-15-38-29-20-27(25-13-17-40-22-25)19-28(21-29)26-14-18-41-23-26/h5,8-9,13-14,17-23H,1-4,6-7,10-12,15-16H2,(H,34,35)(H,36,37)
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n/an/a 0.580n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18278
PNG
((2R,4S,5S,7S)-5-amino-7-{[3-(benzyloxy)-4-methoxyp...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C
Show InChI InChI=1S/C30H46N2O4/c1-6-7-15-32-30(34)22(4)16-27(33)26(31)19-25(21(2)3)17-24-13-14-28(35-5)29(18-24)36-20-23-11-9-8-10-12-23/h8-14,18,21-22,25-27,33H,6-7,15-17,19-20,31H2,1-5H3,(H,32,34)/t22-,25+,26+,27+/m1/s1
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n/an/a 0.600n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18340
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@@H]2CCC(=O)N2)C(C)C)ccc1OC
Show InChI InChI=1S/C30H51N3O6/c1-19(2)22(14-21-8-10-27(38-6)28(15-21)39-13-7-12-37-5)16-25(31)26(34)17-24(20(3)4)30(36)32-18-23-9-11-29(35)33-23/h8,10,15,19-20,22-26,34H,7,9,11-14,16-18,31H2,1-6H3,(H,32,36)(H,33,35)/t22-,23-,24-,25-,26-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18344
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)N2CCOCC2)C(C)C)ccc1OC
Show InChI InChI=1S/C33H59N3O6/c1-23(2)26(18-25-10-11-30(40-8)31(19-25)42-15-9-14-39-7)20-28(34)29(37)21-27(24(3)4)32(38)35-22-33(5,6)36-12-16-41-17-13-36/h10-11,19,23-24,26-29,37H,9,12-18,20-22,34H2,1-8H3,(H,35,38)/t26-,27-,28-,29-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.600n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LTB4R


(Homo sapiens (Human))
BDBM50317630
PNG
(4-(3-(6-(5-(benzo[d][1,3]dioxol-5-yl)-2'-fluorobip...)
Show SMILES OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)-c2ccccc2F)-c2ccc3OCOc3c2)c1CCC(O)=O
Show InChI InChI=1S/C38H39FO8/c39-33-12-5-4-11-31(33)29-21-28(27-15-17-35-36(24-27)47-25-46-35)22-30(23-29)44-19-6-2-1-3-9-26-10-7-13-34(32(26)16-18-38(42)43)45-20-8-14-37(40)41/h4-5,7,10-13,15,17,21-24H,1-3,6,8-9,14,16,18-20,25H2,(H,40,41)(H,42,43)
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n/an/a 0.610n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as inhibition of LTB4-stimulated calcium flux after 30 mins


J Med Chem 53: 3502-16 (2010)


Article DOI: 10.1021/jm1001919
BindingDB Entry DOI: 10.7270/Q2KW5G67
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18323
PNG
((2S,4S,5S,7S)-5-amino-N-(3-carbamoylpropyl)-4-hydr...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C29H51N3O6/c1-19(2)22(15-21-10-11-26(37-6)27(16-21)38-14-8-13-36-5)17-24(30)25(33)18-23(20(3)4)29(35)32-12-7-9-28(31)34/h10-11,16,19-20,22-25,33H,7-9,12-15,17-18,30H2,1-6H3,(H2,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.700n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18338
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
Show InChI InChI=1S/C30H53N3O6/c1-20(2)23(16-22-11-12-27(38-7)28(17-22)39-15-9-14-37-6)18-25(31)26(34)19-24(21(3)4)30(36)33-13-8-10-29(35)32-5/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,35)(H,33,36)/t23-,24-,25-,26-/m0/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18326
PNG
((2S,4S,5S,7S)-5-amino-N-[(1S)-1-carbamoylpropyl]-4...)
Show SMILES CC[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C29H51N3O6/c1-8-24(28(31)34)32-29(35)22(19(4)5)17-25(33)23(30)16-21(18(2)3)14-20-10-11-26(37-7)27(15-20)38-13-9-12-36-6/h10-11,15,18-19,21-25,33H,8-9,12-14,16-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t21-,22-,23-,24-,25-/m0/s1
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n/an/a 0.800n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17943
PNG
(Renin nonpeptide inhibitor, 3 | methyl (3S)-1-[(5S...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](Cc2ccccc12)C(=O)OC
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
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Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18289
PNG
((2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC
Show InChI InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(28)24(31)15-20(3)27(32)29-11-6-7-12-30/h9-10,17,19-20,22-24,30-31H,6-8,11-16,18,28H2,1-5H3,(H,29,32)/t20-,22+,23+,24+/m1/s1
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Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18334
PNG
((2S,4S,5S,7S)-5-amino-N-[(2R)-2-carbamoyl-2-methyl...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@@H](C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C29H51N3O6/c1-18(2)22(13-21-9-10-26(37-7)27(14-21)38-12-8-11-36-6)15-24(30)25(33)16-23(19(3)4)29(35)32-17-20(5)28(31)34/h9-10,14,18-20,22-25,33H,8,11-13,15-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t20-,22+,23+,24+,25+/m1/s1
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n/an/a 0.900n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17948
PNG
((2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-({[2-(3-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
Show InChI InChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1
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n/an/a 0.900n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18336
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
Show InChI InChI=1S/C30H53N3O6/c1-19(2)23(14-22-10-11-27(38-8)28(15-22)39-13-9-12-37-7)16-25(31)26(34)17-24(20(3)4)30(36)33-18-21(5)29(35)32-6/h10-11,15,19-21,23-26,34H,9,12-14,16-18,31H2,1-8H3,(H,32,35)(H,33,36)/t21-,23+,24+,25+,26+/m1/s1
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n/an/a 0.900n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18308
PNG
((2R,4S,5S,7S)-5-amino-N-(3-carbamoylpropyl)-4-hydr...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C27H47N3O6/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(31)14-19(3)27(33)30-11-6-8-26(29)32/h9-10,16,18-19,21-23,31H,6-8,11-15,17,28H2,1-5H3,(H2,29,32)(H,30,33)/t19-,21+,22+,23+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18306
PNG
((2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC#N)C(C)C)ccc1OC
Show InChI InChI=1S/C27H45N3O5/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(29)24(31)15-20(3)27(32)30-12-7-6-11-28/h9-10,17,19-20,22-24,31H,6-8,12-16,18,29H2,1-5H3,(H,30,32)/t20-,22+,23+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4818-31 (2007)


Article DOI: 10.1021/jm070314y
BindingDB Entry DOI: 10.7270/Q2MG7MSF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17949
PNG
((2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Show InChI InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50298192
PNG
(CHEMBL561407 | N-((2S,3S,5R)-2-amino-6-(butylamino...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)C(=O)c1ccc(OC)c(CCCCOC)c1
Show InChI InChI=1S/C27H47N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h12-13,17,19-20,23-24,31H,7-11,14-16,18,28H2,1-6H3,(H,29,32)/t20-,23+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50298193
PNG
(CHEMBL557064 | N-((2S,3S,5R)-2-amino-6-(butylamino...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)C(=O)c1ccc(OC)c(\C=C\CCOC)c1
Show InChI InChI=1S/C27H45N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h9,11-13,17,19-20,23-24,31H,7-8,10,14-16,18,28H2,1-6H3,(H,29,32)/b11-9+/t20-,23+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50298200
PNG
(CHEMBL550005 | N-((2S,3S,5S)-2-amino-5-(butylcarba...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(C)C)C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C
Show InChI InChI=1S/C29H51N3O5/c1-8-10-14-31-28(34)24(20(3)4)18-26(33)25(30)19-32(21(5)6)29(35)23-13-12-22(9-2)27(17-23)37-16-11-15-36-7/h12-13,17,20-21,24-26,33H,8-11,14-16,18-19,30H2,1-7H3,(H,31,34)/t24-,25-,26-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17949
PNG
((2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Show InChI InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Nagasaki International University

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant human renin


Bioorg Med Chem Lett 19: 4863-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.128
BindingDB Entry DOI: 10.7270/Q2F18ZRG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50009075
PNG
(CHEMBL22033 | ICI 198615 | ICI-198615 | [1-(4-Benz...)
Show SMILES COc1cc(ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory activity to block binding of [3H]leukotriene D4 to LTD4 receptor sites in homogenized guinea pig lung


J Med Chem 32: 1842-60 (1989)


Article DOI: 10.1021/jm00128a028
BindingDB Entry DOI: 10.7270/Q28W3C8B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18321
PNG
((2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
Show InChI InChI=1S/C29H52N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,8-10,13-16,18-19,30H2,1-7H3,(H,31,33)/t23-,24-,25-,26-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18322
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoylethyl)-4-hydro...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C28H49N3O6/c1-18(2)21(14-20-8-9-25(36-6)26(15-20)37-13-7-12-35-5)16-23(29)24(32)17-22(19(3)4)28(34)31-11-10-27(30)33/h8-9,15,18-19,21-24,32H,7,10-14,16-17,29H2,1-6H3,(H2,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18331
PNG
((2S,4S,5S,7S)-5-amino-N-[(2S)-1-carbamoylpropan-2-...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)N[C@@H](C)CC(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C29H51N3O6/c1-18(2)22(14-21-9-10-26(37-7)27(15-21)38-12-8-11-36-6)16-24(30)25(33)17-23(19(3)4)29(35)32-20(5)13-28(31)34/h9-10,15,18-20,22-25,33H,8,11-14,16-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t20-,22-,23-,24-,25-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18333
PNG
((2S,4S,5S,7S)-5-amino-N-[(2S)-2-carbamoyl-2-methyl...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NC[C@H](C)C(N)=O)C(C)C)ccc1OC
Show InChI InChI=1S/C29H51N3O6/c1-18(2)22(13-21-9-10-26(37-7)27(14-21)38-12-8-11-36-6)15-24(30)25(33)16-23(19(3)4)29(35)32-17-20(5)28(31)34/h9-10,14,18-20,22-25,33H,8,11-13,15-17,30H2,1-7H3,(H2,31,34)(H,32,35)/t20-,22-,23-,24-,25-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18335
PNG
((2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3...)
Show SMILES CNC(=O)[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
Show InChI InChI=1S/C30H53N3O6/c1-19(2)23(14-22-10-11-27(38-8)28(15-22)39-13-9-12-37-7)16-25(31)26(34)17-24(20(3)4)30(36)33-18-21(5)29(35)32-6/h10-11,15,19-21,23-26,34H,9,12-14,16-18,31H2,1-8H3,(H,32,35)(H,33,36)/t21-,23-,24-,25-,26-/m0/s1
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n/an/a 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18339
PNG
((2S,4S,5S,7S)-5-amino-N-[3-(dimethylcarbamoyl)prop...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCC(=O)N(C)C)C(C)C)ccc1OC
Show InChI InChI=1S/C31H55N3O6/c1-21(2)24(17-23-12-13-28(39-8)29(18-23)40-16-10-15-38-7)19-26(32)27(35)20-25(22(3)4)31(37)33-14-9-11-30(36)34(5)6/h12-13,18,21-22,24-27,35H,9-11,14-17,19-20,32H2,1-8H3,(H,33,37)/t24-,25-,26-,27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Enzyme inhibition by test compounds was determined using human recombinant renin, incubating with a synthetic tetradecapeptide substrate. The Ang I g...


J Med Chem 50: 4832-44 (2007)


Article DOI: 10.1021/jm070316i
BindingDB Entry DOI: 10.7270/Q2GQ6W1P
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3D Structure (docked)
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