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Compile Data Set for Download or QSAR

Found 1883 hits with Last Name = 'cacatian' and Initial = 's'   
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))		BDBM29957
PNG
(piperidine-1-carboxamide, 21t)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C28H45ClFN3O3/c1-31-19-23(18-21-10-4-3-5-11-21)32-27(34)33-16-9-12-22(20-33)28(35,15-6-7-17-36-2)24-13-8-14-25(29)26(24)30/h8,13-14,21-23,31,35H,3-7,9-12,15-20H2,1-2H3,(H,32,34)/t22-,23+,28+/m1/s1
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n/an/a 0.100n/an/an/an/an/a25



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...

Bioorg Med Chem Lett 19: 3541-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.140
BindingDB Entry DOI: 10.7270/Q2D21VXV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM29950
PNG
(piperidine-1-carboxamide, 21m)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Br)c1 |r|
Show InChI InChI=1S/C28H46BrN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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n/an/a 0.130n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...

Bioorg Med Chem Lett 19: 3541-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.140
BindingDB Entry DOI: 10.7270/Q2D21VXV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM29956
PNG
(piperidine-1-carboxamide, 21s)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(F)c1F |r|
Show InChI InChI=1S/C28H45F2N3O3/c1-31-19-23(18-21-10-4-3-5-11-21)32-27(34)33-16-9-12-22(20-33)28(35,15-6-7-17-36-2)24-13-8-14-25(29)26(24)30/h8,13-14,21-23,31,35H,3-7,9-12,15-20H2,1-2H3,(H,32,34)/t22-,23+,28+/m1/s1
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n/an/a 0.140n/an/an/an/an/a25



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...

Bioorg Med Chem Lett 19: 3541-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.140
BindingDB Entry DOI: 10.7270/Q2D21VXV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50382333
PNG
(CHEMBL2023123)
Show SMILES CNC[C@@H](NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)[C@@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H43ClN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-,24+,25+/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiot...

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50305450
PNG
(CHEMBL592763 | methyl (S)-4-(3-chlorophenyl)-4-((R...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H45ClN4O4/c1-30-19-25(17-21-9-4-3-5-10-21)32-26(34)33-16-7-12-23(20-33)28(36,14-8-15-31-27(35)37-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,28-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50305465
PNG
(CHEMBL589647 | methyl 2-((R)-((R)-1-((S)-1-cyclohe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C27H42F2N4O4/c1-30-17-24(13-19-7-4-3-5-8-19)32-26(34)33-11-6-9-20(18-33)25(37-12-10-31-27(35)36-2)21-14-22(28)16-23(29)15-21/h14-16,19-20,24-25,30H,3-13,17-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,24+,25-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50382335
PNG
(CHEMBL2024249)
Show SMILES COCCCC[C@](O)([C@@H]1CCCN(C1)C(=O)NC[C@@H](N)CC1CCCCC1)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C27H43ClFN3O3/c1-35-16-6-5-14-27(34,23-12-7-13-24(28)25(23)29)21-11-8-15-32(19-21)26(33)31-18-22(30)17-20-9-3-2-4-10-20/h7,12-13,20-22,34H,2-6,8-11,14-19,30H2,1H3,(H,31,33)/t21-,22+,27+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiot...

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50382334
PNG
(CHEMBL1276678)
Show SMILES CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)C[C@H]1CCCOC1 |r|
Show InChI InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiot...

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50382333
PNG
(CHEMBL2023123)
Show SMILES CNC[C@@H](NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)[C@@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H43ClN4O5/c1-29-17-23(24(33)19-8-4-3-5-9-19)31-26(34)32-14-7-11-21(18-32)25(20-10-6-12-22(28)16-20)37-15-13-30-27(35)36-2/h6,10,12,16,19,21,23-25,29,33H,3-5,7-9,11,13-15,17-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-,24+,25+/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253406
PNG
(CHEMBL4101787)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccncc1 |r|
Show InChI InChI=1S/C26H28N2O3/c1-20(21-8-10-22(11-9-21)23-12-16-27-17-13-23)28-18-15-26(14-5-19-29,31-25(28)30)24-6-3-2-4-7-24/h2-4,6-13,16-17,20,29H,5,14-15,18-19H2,1H3/t20-,26+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured ...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
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 |r|
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 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50382331
PNG
(CHEMBL2024248)
Show SMILES CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiot...

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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n/an/a 0.470n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...

Bioorg Med Chem Lett 19: 3541-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.140
BindingDB Entry DOI: 10.7270/Q2D21VXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50382334
PNG
(CHEMBL1276678)
Show SMILES CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)C[C@H]1CCCOC1 |r|
Show InChI InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
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n/an/a 0.470n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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n/an/a 0.470n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50305454
PNG
(CHEMBL591342 | methyl 2-((R)-((R)-1-((S)-1-cyclohe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(C)c1 |r|
Show InChI InChI=1S/C28H46N4O4/c1-21-9-7-12-23(17-21)26(36-16-14-30-28(34)35-3)24-13-8-15-32(20-24)27(33)31-25(19-29-2)18-22-10-5-4-6-11-22/h7,9,12,17,22,24-26,29H,4-6,8,10-11,13-16,18-20H2,1-3H3,(H,30,34)(H,31,33)/t24-,25+,26+/m1/s1
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n/an/a 0.470n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50305452
PNG
(CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50305456
PNG
(CHEMBL605408 | methyl 2-((R)-((R)-1-((S)-1-amino-3...)
Show SMILES COC(=O)NCCO[C@H]([C@@H]1CCCN(C1)C(=O)N[C@H](CN)CC1CCCCC1)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H41ClN4O4/c1-34-26(33)29-12-14-35-24(20-9-5-11-22(27)16-20)21-10-6-13-31(18-21)25(32)30-23(17-28)15-19-7-3-2-4-8-19/h5,9,11,16,19,21,23-24H,2-4,6-8,10,12-15,17-18,28H2,1H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50382331
PNG
(CHEMBL2024248)
Show SMILES CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50305452
PNG
(CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253514
PNG
(CHEMBL4075869)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cncc(F)c1 |r|
Show InChI InChI=1S/C26H27FN2O3/c1-19(20-8-10-21(11-9-20)22-16-24(27)18-28-17-22)29-14-13-26(12-5-15-30,32-25(29)31)23-6-3-2-4-7-23/h2-4,6-11,16-19,30H,5,12-15H2,1H3/t19-,26+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured ...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253514
PNG
(CHEMBL4075869)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cncc(F)c1 |r|
Show InChI InChI=1S/C26H27FN2O3/c1-19(20-8-10-21(11-9-20)22-16-24(27)18-28-17-22)29-14-13-26(12-5-15-30,32-25(29)31)23-6-3-2-4-7-23/h2-4,6-11,16-19,30H,5,12-15H2,1H3/t19-,26+/m0/s1
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Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
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 |r|
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 0.5n/an/an/an/an/a25



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...

Bioorg Med Chem Lett 19: 3541-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.140
BindingDB Entry DOI: 10.7270/Q2D21VXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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USA.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluores...

Bioorg Med Chem Lett 21: 4836-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.043
BindingDB Entry DOI: 10.7270/Q25M663G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50306433
PNG
(CHEMBL601211 | N-(adamantan-2-yl)-7-bromo-3-(carba...)
Show SMILES NC(=O)CC1CC2(CCN(CC2)C(=O)NC2C3CC4CC(C3)CC2C4)c2c1cccc2Br |TLB:21:20:24:17.16.15,21:16:19.20.22:24,THB:15:16:19:22.23.24,15:23:19:17.21.16,14:15:19.20.22:24|
Show InChI InChI=1S/C26H34BrN3O2/c27-21-3-1-2-20-19(13-22(28)31)14-26(23(20)21)4-6-30(7-5-26)25(32)29-24-17-9-15-8-16(11-17)12-18(24)10-15/h1-3,15-19,24H,4-14H2,(H2,28,31)(H,29,32)
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n/an/a 0.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA

Bioorg Med Chem Lett 20: 881-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.082
BindingDB Entry DOI: 10.7270/Q2KK9BWZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353407
PNG
(CHEMBL1829760)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H26FNO3/c1-19(20-7-9-21(10-8-20)22-11-13-24(27)14-12-22)28-17-15-26(16-18-29,31-25(28)30)23-5-3-2-4-6-23/h2-14,19,29H,15-18H2,1H3/t19-,26-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50305466
PNG
(CHEMBL592765 | methyl 2-((R)-(3-chloro-5-fluorophe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cc(F)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H42ClFN4O4/c1-30-17-24(13-19-7-4-3-5-8-19)32-26(34)33-11-6-9-20(18-33)25(37-12-10-31-27(35)36-2)21-14-22(28)16-23(29)15-21/h14-16,19-20,24-25,30H,3-13,17-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,24+,25-/m1/s1
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n/an/a 0.520n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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 |r|
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 0.530n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiot...

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
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 |r|
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 0.530n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50382331
PNG
(CHEMBL2024248)
Show SMILES CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50305457
PNG
(CHEMBL591340 | methyl 2-((R)-((R)-1-((S)-1-amino-3...)
Show SMILES COC(=O)NCCO[C@H]([C@@H]1CCCN(C1)C(=O)N[C@H](CN)CC1CCCCC1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H41FN4O4/c1-34-26(33)29-12-14-35-24(20-9-5-11-22(27)16-20)21-10-6-13-31(18-21)25(32)30-23(17-28)15-19-7-3-2-4-8-19/h5,9,11,16,19,21,23-24H,2-4,6-8,10,12-15,17-18,28H2,1H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1
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n/an/a 0.580n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50305453
PNG
(CHEMBL592762 | methyl 2-((R)-((R)-1-((S)-1-cyclohe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H43FN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253513
PNG
(CHEMBL4060843)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccccn1 |r|
Show InChI InChI=1S/C26H28N2O3/c1-20(21-11-13-22(14-12-21)24-10-5-6-17-27-24)28-18-16-26(15-7-19-29,31-25(28)30)23-8-3-2-4-9-23/h2-6,8-14,17,20,29H,7,15-16,18-19H2,1H3/t20-,26+/m0/s1
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Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured ...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253398
PNG
(CHEMBL4096179)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cn1 |r|
Show InChI InChI=1S/C27H29FN2O3/c1-19(20-9-11-21(12-10-20)24-14-13-23(28)17-29-24)30-16-15-27(33-25(30)31,18-26(2,3)32)22-7-5-4-6-8-22/h4-14,17,19,32H,15-16,18H2,1-3H3/t19-,27-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured ...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253406
PNG
(CHEMBL4101787)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccncc1 |r|
Show InChI InChI=1S/C26H28N2O3/c1-20(21-8-10-22(11-9-21)23-12-16-27-17-13-23)28-18-15-26(14-5-19-29,31-25(28)30)24-6-3-2-4-7-24/h2-4,6-13,16-17,20,29H,5,14-15,18-19H2,1H3/t20-,26+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253336
PNG
(CHEMBL4069717)
Show SMILES COc1ccc(cn1)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(33-4)29-18-23)30-17-16-28(34-26(30)31,19-27(2,3)32)24-8-6-5-7-9-24/h5-15,18,20,32H,16-17,19H2,1-4H3/t20-,28-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Beta-secretase 1 [1-458]


(Homo sapiens (Human))		BDBM195118
PNG
(US10336717, Compound 178 | US9212153, 178,Ex. 139)
Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(Cl)c2)CC1 |t:16,(9.19,-7.16,;8.45,-8.44,;6.97,-8.44,;6.24,-7.16,;4.76,-7.16,;4.02,-8.44,;3.11,-9.68,;1.65,-9.21,;.31,-9.98,;-1.02,-9.21,;-1.02,-7.67,;.31,-6.9,;1.65,-7.67,;3.11,-7.19,;1.86,-6.29,;2.34,-4.82,;1.57,-3.49,;3.88,-4.82,;4.65,-3.49,;4.36,-6.29,;5.69,-7.06,;-2.35,-6.9,;-3.69,-7.67,;-5.02,-6.9,;-5.02,-5.36,;-6.36,-4.59,;-3.69,-4.59,;-3.69,-3.05,;-2.35,-5.36,;4.76,-9.72,;6.23,-9.72,)|
Show InChI InChI=1S/C24H25ClFN3O2/c1-29-21(30)24(28-22(29)27)18-11-14(15-5-6-20(26)19(25)12-15)3-4-16(18)13-23(24)9-7-17(31-2)8-10-23/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,27,28)
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n/an/a 0.600n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...

US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353394
PNG
(CHEMBL1829767)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-3-5-21(6-4-20)22-7-11-24(28)12-8-22)30-17-16-27(15-2-18-31,33-26(30)32)23-9-13-25(29)14-10-23/h3-14,19,31H,2,15-18H2,1H3/t19-,27+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50353400
PNG
(CHEMBL1829762)
Show SMILES CC[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FNO3/c1-2-26(23-11-9-21(10-12-23)22-13-15-25(29)16-14-22)30-19-18-28(17-6-20-31,33-27(30)32)24-7-4-3-5-8-24/h3-5,7-16,26,31H,2,6,17-20H2,1H3/t26-,28+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...

J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM195118
PNG
(US10336717, Compound 178 | US9212153, 178,Ex. 139)
Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(Cl)c2)CC1 |t:16,(9.19,-7.16,;8.45,-8.44,;6.97,-8.44,;6.24,-7.16,;4.76,-7.16,;4.02,-8.44,;3.11,-9.68,;1.65,-9.21,;.31,-9.98,;-1.02,-9.21,;-1.02,-7.67,;.31,-6.9,;1.65,-7.67,;3.11,-7.19,;1.86,-6.29,;2.34,-4.82,;1.57,-3.49,;3.88,-4.82,;4.65,-3.49,;4.36,-6.29,;5.69,-7.06,;-2.35,-6.9,;-3.69,-7.67,;-5.02,-6.9,;-5.02,-5.36,;-6.36,-4.59,;-3.69,-4.59,;-3.69,-3.05,;-2.35,-5.36,;4.76,-9.72,;6.23,-9.72,)|
Show InChI InChI=1S/C24H25ClFN3O2/c1-29-21(30)24(28-22(29)27)18-11-14(15-5-6-20(26)19(25)12-15)3-4-16(18)13-23(24)9-7-17(31-2)8-10-23/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,27,28)
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n/an/a 0.600n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2WH2NCD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50305462
PNG
(CHEMBL590623 | methyl 2-((R)-(3-chloro-2-fluorophe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C27H42ClFN4O4/c1-30-17-21(16-19-8-4-3-5-9-19)32-26(34)33-14-7-10-20(18-33)25(37-15-13-31-27(35)36-2)22-11-6-12-23(28)24(22)29/h6,11-12,19-21,25,30H,3-5,7-10,13-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,21+,25-/m1/s1
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n/an/a 0.610n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50305463
PNG
(CHEMBL590388 | methyl 2-((R)-(5-chloro-2-fluorophe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cc(Cl)ccc1F |r|
Show InChI InChI=1S/C27H42ClFN4O4/c1-30-17-22(15-19-7-4-3-5-8-19)32-26(34)33-13-6-9-20(18-33)25(37-14-12-31-27(35)36-2)23-16-21(28)10-11-24(23)29/h10-11,16,19-20,22,25,30H,3-9,12-15,17-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,22+,25-/m1/s1
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n/an/a 0.620n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50305461
PNG
(CHEMBL606238 | methyl 2-((R)-((R)-1-((S)-1-cyclohe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cc(F)ccc1F |r|
Show InChI InChI=1S/C27H42F2N4O4/c1-30-17-22(15-19-7-4-3-5-8-19)32-26(34)33-13-6-9-20(18-33)25(37-14-12-31-27(35)36-2)23-16-21(28)10-11-24(23)29/h10-11,16,19-20,22,25,30H,3-9,12-15,17-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,22+,25-/m1/s1
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n/an/a 0.620n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
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 |r|
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 0.650n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay

ACS Med Chem Lett 2: 747-751 (2011)


Article DOI: 10.1021/ml200137x
BindingDB Entry DOI: 10.7270/Q2FT8N2Q
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 |r|
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 0.650n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma

Bioorg Med Chem Lett 20: 694-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.066
BindingDB Entry DOI: 10.7270/Q24Q7V20
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50253507
PNG
(CHEMBL4090672)
Show SMILES C[C@H](N1CC[C@@](CCCNS(C)(=O)=O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C22H26BrFN2O4S/c1-16(17-4-8-19(23)9-5-17)26-15-13-22(30-21(26)27,12-3-14-25-31(2,28)29)18-6-10-20(24)11-7-18/h4-11,16,25H,3,12-15H2,1-2H3/t16-,22+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by...

Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
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