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BDBM50008520 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentahydroxy-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-3-(2-methyl-propane-2-sulfonyl)-propionamide::CHEMBL357253

SMILES: CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI Key: InChIKey=SEGJVTDZQVOHPV-BGYFKOBFSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50008520   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Renin


(Rattus norvegicus)		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of rat plasma renin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of dog plasma renin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Pepsinogen A5


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of pepsin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (Human))		BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of cathepsin D

J Med Chem 35: 559-67 (1992)


BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair