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PubMed code 8474102

Compile data set for download or QSAR
Found 29 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Renin


(Homo sapiens (Human))		BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 0.240n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against monkey plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046799
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1
Show InChI InChI=1S/C37H54N6O5S/c1-26(2)19-33(44)35(46)31(21-28-13-8-5-9-14-28)40-37(48)32(23-30-24-49-25-38-30)41-36(47)29(20-27-11-6-4-7-12-27)22-34(45)42(3)17-18-43-16-10-15-39-43/h4,6-7,10-12,15-16,24-26,28-29,31-33,35,44,46H,5,8-9,13-14,17-23H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1
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n/an/a 0.720n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046794
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1
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n/an/a 0.760n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against monkey plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046802
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C38H61N5O8/c1-27(2)19-34(44)36(46)32(21-29-13-9-6-10-14-29)41-38(48)33(23-31-24-39-25-40-31)42-37(47)30(20-28-11-7-5-8-12-28)22-35(45)43(3)15-16-50-26-51-18-17-49-4/h5,7-8,11-12,24-25,27,29-30,32-34,36,44,46H,6,9-10,13-23,26H2,1-4H3,(H,39,40)(H,41,48)(H,42,47)/t30-,32+,33+,34+,36-/m1/s1
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n/an/a 0.800n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046796
PNG
((S)-N-[(S)-1-((1S,2R,3S)-1-Cyclohexylmethyl-2,3-di...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C34H53N3O6S2/c1-23(2)16-30(38)31(39)28(18-25-14-10-7-11-15-25)36-33(41)29(19-27-20-44-22-35-27)37-32(40)26(17-24-12-8-6-9-13-24)21-45(42,43)34(3,4)5/h6,8-9,12-13,20,22-23,25-26,28-31,38-39H,7,10-11,14-19,21H2,1-5H3,(H,36,41)(H,37,40)/t26-,28+,29+,30+,31-/m1/s1
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n/an/a 0.870n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 1.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 1.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046801
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1ccnc1)Cc1ccccc1
Show InChI InChI=1S/C37H54N6O5S/c1-26(2)18-33(44)35(46)31(20-28-12-8-5-9-13-28)40-37(48)32(22-30-23-49-25-39-30)41-36(47)29(19-27-10-6-4-7-11-27)21-34(45)42(3)16-17-43-15-14-38-24-43/h4,6-7,10-11,14-15,23-26,28-29,31-33,35,44,46H,5,8-9,12-13,16-22H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046808
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H56N6O5/c1-28(2)23-35(46)37(48)33(25-30-15-8-5-9-16-30)42-39(50)34(27-45-21-12-20-41-45)43-38(49)31(24-29-13-6-4-7-14-29)26-36(47)44(3)22-18-32-17-10-11-19-40-32/h4,6-7,10-14,17,19-21,28,30-31,33-35,37,46,48H,5,8-9,15-16,18,22-27H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
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n/an/a 1.60n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046806
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C38H60N4O8S/c1-27(2)19-34(43)36(45)32(21-29-13-9-6-10-14-29)40-38(47)33(23-31-24-51-25-39-31)41-37(46)30(20-28-11-7-5-8-12-28)22-35(44)42(3)15-16-49-26-50-18-17-48-4/h5,7-8,11-12,24-25,27,29-30,32-34,36,43,45H,6,9-10,13-23,26H2,1-4H3,(H,40,47)(H,41,46)/t30-,32+,33+,34+,36-/m1/s1
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n/an/a 1.60n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046805
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCc1ccccn1
Show InChI InChI=1S/C38H55N5O6S2/c1-27(2)20-35(44)36(45)33(22-29-14-8-5-9-15-29)41-38(47)34(23-32-24-50-26-40-32)42-37(46)30(21-28-12-6-4-7-13-28)25-51(48,49)43(3)19-17-31-16-10-11-18-39-31/h4,6-7,10-13,16,18,24,26-27,29-30,33-36,44-45H,5,8-9,14-15,17,19-23,25H2,1-3H3,(H,41,47)(H,42,46)/t30-,33+,34+,35+,36-/m1/s1
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n/an/a 1.80n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046794
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1
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n/an/a 2.60n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046800
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccncc1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-30-12-8-5-9-13-30)42-39(49)34(24-32-25-50-26-41-32)43-38(48)31(21-29-10-6-4-7-11-29)23-36(46)44(3)19-16-28-14-17-40-18-15-28/h4,6-7,10-11,14-15,17-18,25-27,30-31,33-35,37,45,47H,5,8-9,12-13,16,19-24H2,1-3H3,(H,42,49)(H,43,48)/t31-,33+,34+,35+,37-/m1/s1
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n/an/a 3n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046809
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CN(C)C1
Show InChI InChI=1S/C34H52N4O6S2/c1-23(2)14-31(39)32(40)29(16-25-12-8-5-9-13-25)36-34(42)30(17-27-20-45-22-35-27)37-33(41)26(15-24-10-6-4-7-11-24)21-46(43,44)28-18-38(3)19-28/h4,6-7,10-11,20,22-23,25-26,28-32,39-40H,5,8-9,12-19,21H2,1-3H3,(H,36,42)(H,37,41)/t26-,29+,30+,31+,32-/m1/s1
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n/an/a 3.90n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046811
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCN(C)CC1
Show InChI InChI=1S/C36H56N4O6S2/c1-25(2)18-33(41)34(42)31(20-27-12-8-5-9-13-27)38-36(44)32(21-29-22-47-24-37-29)39-35(43)28(19-26-10-6-4-7-11-26)23-48(45,46)30-14-16-40(3)17-15-30/h4,6-7,10-11,22,24-25,27-28,30-34,41-42H,5,8-9,12-21,23H2,1-3H3,(H,38,44)(H,39,43)/t28-,31+,32+,33+,34-/m1/s1
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n/an/a 4n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046797
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C35H54N4O6S/c1-24(2)17-31(40)33(42)29(19-26-13-9-6-10-14-26)37-35(44)30(21-28-22-46-23-36-28)38-34(43)27(18-25-11-7-5-8-12-25)20-32(41)39(3)15-16-45-4/h5,7-8,11-12,22-24,26-27,29-31,33,40,42H,6,9-10,13-21H2,1-4H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 4.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046792
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C38H59N5O6S/c1-27(2)20-34(44)36(46)32(22-29-12-8-5-9-13-29)40-38(48)33(24-31-25-50-26-39-31)41-37(47)30(21-28-10-6-4-7-11-28)23-35(45)42(3)14-15-43-16-18-49-19-17-43/h4,6-7,10-11,25-27,29-30,32-34,36,44,46H,5,8-9,12-24H2,1-3H3,(H,40,48)(H,41,47)/t30-,32+,33+,34+,36-/m1/s1
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n/an/a 4.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046807
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C37H59N5O5S/c1-26(2)19-33(43)35(45)31(21-28-15-10-7-11-16-28)39-37(47)32(23-30-24-48-25-38-30)40-36(46)29(20-27-13-8-6-9-14-27)22-34(44)42(5)18-12-17-41(3)4/h6,8-9,13-14,24-26,28-29,31-33,35,43,45H,7,10-12,15-23H2,1-5H3,(H,39,47)(H,40,46)/t29-,31+,32+,33+,35-/m1/s1
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n/an/a 8.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50011231
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H49N5O7S/c1-2-39-21-30(47-35(39)45)32(42)28(18-25-11-7-4-8-12-25)37-34(44)29(20-27-22-48-23-36-27)38-33(43)26(17-24-9-5-3-6-10-24)19-31(41)40-13-15-46-16-14-40/h3,5-6,9-10,22-23,25-26,28-30,32,42H,2,4,7-8,11-21H2,1H3,(H,37,44)(H,38,43)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 8.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046795
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1
Show InChI InChI=1S/C39H62N6O5S/c1-28(2)21-35(46)37(48)33(23-30-13-9-6-10-14-30)41-39(50)34(25-32-26-51-27-40-32)42-38(49)31(22-29-11-7-5-8-12-29)24-36(47)44(4)17-20-45-18-15-43(3)16-19-45/h5,7-8,11-12,26-28,30-31,33-35,37,46,48H,6,9-10,13-25H2,1-4H3,(H,41,50)(H,42,49)/t31-,33+,34+,35+,37-/m1/s1
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n/an/a 8.5n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046810
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C36H57N5O5S/c1-25(2)18-32(42)34(44)30(20-27-14-10-7-11-15-27)38-36(46)31(22-29-23-47-24-37-29)39-35(45)28(19-26-12-8-6-9-13-26)21-33(43)41(5)17-16-40(3)4/h6,8-9,12-13,23-25,27-28,30-32,34,42,44H,7,10-11,14-22H2,1-5H3,(H,38,46)(H,39,45)/t28-,30+,31+,32+,34-/m1/s1
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n/an/a 9.40n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046803
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H56N6O5/c1-28(2)22-35(46)37(48)33(24-30-14-8-5-9-15-30)42-39(50)34(26-45-21-19-40-27-45)43-38(49)31(23-29-12-6-4-7-13-29)25-36(47)44(3)20-17-32-16-10-11-18-41-32/h4,6-7,10-13,16,18-19,21,27-28,30-31,33-35,37,46,48H,5,8-9,14-15,17,20,22-26H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
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n/an/a 14n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046776
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
Show InChI InChI=1S/C36H55N5O5S/c1-25(2)18-32(42)34(44)30(20-27-12-8-5-9-13-27)38-36(46)31(22-29-23-47-24-37-29)39-35(45)28(19-26-10-6-4-7-11-26)21-33(43)41-16-14-40(3)15-17-41/h4,6-7,10-11,23-25,27-28,30-32,34,42,44H,5,8-9,12-22H2,1-3H3,(H,38,46)(H,39,45)/t28-,30+,31+,32+,34-/m1/s1
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n/an/a 18n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046794
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1
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n/an/a 33n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046793
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1c[nH]c2ccccc12)Cc1ccccc1
Show InChI InChI=1S/C42H57N5O5S/c1-28(2)20-38(48)40(50)36(22-30-14-8-5-9-15-30)45-42(52)37(24-33-26-53-27-44-33)46-41(51)32(21-29-12-6-4-7-13-29)23-39(49)47(3)19-18-31-25-43-35-17-11-10-16-34(31)35/h4,6-7,10-13,16-17,25-28,30,32,36-38,40,43,48,50H,5,8-9,14-15,18-24H2,1-3H3,(H,45,52)(H,46,51)/t32-,36+,37+,38+,40-/m1/s1
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n/an/a 33n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046804
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C38H53N5O5S/c1-26(2)19-34(44)36(46)32(21-28-13-7-4-8-14-28)42-38(48)33(23-31-24-49-25-41-31)43-37(47)29(20-27-11-5-3-6-12-27)22-35(45)40-18-16-30-15-9-10-17-39-30/h3,5-6,9-12,15,17,24-26,28-29,32-34,36,44,46H,4,7-8,13-14,16,18-23H2,1-2H3,(H,40,45)(H,42,48)(H,43,47)/t29-,32+,33+,34+,36-/m1/s1
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n/an/a 37n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 110n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 1.40E+3n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50046794
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1
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n/an/a>1.00E+4n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat plasma renin at pH 7.4

J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%