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PubMed code 25050166

Compile data set for download or QSAR
Found 58 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))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM98684
PNG
(US8497286, 160)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCC)c(CC)cn1 |r|
Show InChI InChI=1S/C27H44N4O4/c1-6-19-16-29-25(13-24(19)35-8-3)31(23-9-10-23)27(33)21-12-20(14-28-15-21)26(32)30-22(11-18(4)5)17-34-7-2/h13,16,18,20-23,28H,6-12,14-15,17H2,1-5H3,(H,30,32)/t20-,21+,22+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98679
PNG
(US8497286, 155)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C27H44N4O4/c1-7-35-16-21(10-17(2)3)30-26(32)19-11-20(14-28-13-19)27(33)31(22-8-9-22)25-12-24(34-6)23(15-29-25)18(4)5/h12,15,17-22,28H,7-11,13-14,16H2,1-6H3,(H,30,32)/t19-,20+,21+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054632
PNG
(CHEMBL3318940)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc2N(CCCOC)C(=O)C(C)(C)Oc2cc1F |r|
Show InChI InChI=1S/C32H49FN4O6.ClH/c1-7-42-19-23(13-20(2)3)35-29(38)21-14-22(18-34-17-21)30(39)37(24-9-10-24)26-16-27-28(15-25(26)33)43-32(4,5)31(40)36(27)11-8-12-41-6;/h15-16,20-24,34H,7-14,17-19H2,1-6H3,(H,35,38);1H/t21-,22+,23+;/m0./s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054540
PNG
(CHEMBL3318939)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCCCOC)c(cc1F)C(C)C |r|
Show InChI InChI=1S/C31H50FN3O5/c1-7-39-19-24(13-20(2)3)34-30(36)22-14-23(18-33-17-22)31(37)35(25-9-10-25)28-16-29(40-12-8-11-38-6)26(21(4)5)15-27(28)32/h15-16,20-25,33H,7-14,17-19H2,1-6H3,(H,34,36)/t22-,23+,24+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054637
PNG
(CHEMBL3318938)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)Nc2c(C)cccc2OC)c2ccccc12 |r|
Show InChI InChI=1S/C31H40N4O4/c1-21-8-6-11-28(39-3)29(21)33-30(36)22-16-23(18-32-17-22)31(37)35(25-12-13-25)20-24-19-34(14-7-15-38-2)27-10-5-4-9-26(24)27/h4-6,8-11,19,22-23,25,32H,7,12-18,20H2,1-3H3,(H,33,36)/t22-,23+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054633
PNG
(CHEMBL3318941)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCCCOC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C30H50N4O5.ClH/c1-7-38-19-24(13-20(2)3)33-29(35)22-14-23(17-31-16-22)30(36)34(25-9-10-25)28-15-27(39-12-8-11-37-6)26(18-32-28)21(4)5;/h15,18,20-25,31H,7-14,16-17,19H2,1-6H3,(H,33,35);1H/t22-,23+,24+;/m0./s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054636
PNG
(CHEMBL3318937)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)N[C@H](CCO)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C32H42N4O4/c1-40-17-7-15-35-21-26(28-10-5-6-11-30(28)35)22-36(27-12-13-27)32(39)25-18-24(19-33-20-25)31(38)34-29(14-16-37)23-8-3-2-4-9-23/h2-6,8-11,21,24-25,27,29,33,37H,7,12-20,22H2,1H3,(H,34,38)/t24-,25+,29+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98679
PNG
(US8497286, 155)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C27H44N4O4/c1-7-35-16-21(10-17(2)3)30-26(32)19-11-20(14-28-13-19)27(33)31(22-8-9-22)25-12-24(34-6)23(15-29-25)18(4)5/h12,15,17-22,28H,7-11,13-14,16H2,1-6H3,(H,30,32)/t19-,20+,21+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98686
PNG
(US8497286, 162)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1cc(OCC)c(CC)cn1 |r|
Show InChI InChI=1S/C27H44N4O5/c1-6-18-13-29-24(12-23(18)36-8-3)31(20-9-10-20)27(34)22-15-28-14-21(25(22)32)26(33)30-19(11-17(4)5)16-35-7-2/h12-13,17,19-22,25,28,32H,6-11,14-16H2,1-5H3,(H,30,33)/t19-,21-,22+,25-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM98684
PNG
(US8497286, 160)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCC)c(CC)cn1 |r|
Show InChI InChI=1S/C27H44N4O4/c1-6-19-16-29-25(13-24(19)35-8-3)31(23-9-10-23)27(33)21-12-20(14-28-15-21)26(32)30-22(11-18(4)5)17-34-7-2/h13,16,18,20-23,28H,6-12,14-15,17H2,1-5H3,(H,30,32)/t20-,21+,22+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054634
PNG
(CHEMBL3318942)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(C(C)C)c(OCCCOC)n1 |r|
Show InChI InChI=1S/C30H50N4O5.ClH/c1-7-38-19-24(15-20(2)3)32-28(35)22-16-23(18-31-17-22)30(36)34(25-9-10-25)27-12-11-26(21(4)5)29(33-27)39-14-8-13-37-6;/h11-12,20-25,31H,7-10,13-19H2,1-6H3,(H,32,35);1H/t22-,23+,24+;/m0./s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98685
PNG
(US8497286, 161)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1cc(OC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C27H44N4O5/c1-7-36-15-18(10-16(2)3)30-26(33)21-12-28-13-22(25(21)32)27(34)31(19-8-9-19)24-11-23(35-6)20(14-29-24)17(4)5/h11,14,16-19,21-22,25,28,32H,7-10,12-13,15H2,1-6H3,(H,30,33)/t18-,21-,22+,25-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98673
PNG
(US8497286, 149)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O3/c1-6-33-16-22(11-17(2)3)29-25(31)20-12-21(14-27-13-20)26(32)30(23-8-9-23)24-10-7-19(15-28-24)18(4)5/h7,10,15,17-18,20-23,27H,6,8-9,11-14,16H2,1-5H3,(H,29,31)/t20-,21+,22+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054633
PNG
(CHEMBL3318941)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCCCOC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C30H50N4O5.ClH/c1-7-38-19-24(13-20(2)3)33-29(35)22-14-23(17-31-16-22)30(36)34(25-9-10-25)28-15-27(39-12-8-11-37-6)26(18-32-28)21(4)5;/h15,18,20-25,31H,7-14,16-17,19H2,1-6H3,(H,33,35);1H/t22-,23+,24+;/m0./s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054636
PNG
(CHEMBL3318937)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)N[C@H](CCO)c2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C32H42N4O4/c1-40-17-7-15-35-21-26(28-10-5-6-11-30(28)35)22-36(27-12-13-27)32(39)25-18-24(19-33-20-25)31(38)34-29(14-16-37)23-8-3-2-4-9-23/h2-6,8-11,21,24-25,27,29,33,37H,7,12-20,22H2,1H3,(H,34,38)/t24-,25+,29+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98673
PNG
(US8497286, 149)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O3/c1-6-33-16-22(11-17(2)3)29-25(31)20-12-21(14-27-13-20)26(32)30(23-8-9-23)24-10-7-19(15-28-24)18(4)5/h7,10,15,17-18,20-23,27H,6,8-9,11-14,16H2,1-5H3,(H,29,31)/t20-,21+,22+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98685
PNG
(US8497286, 161)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1cc(OC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C27H44N4O5/c1-7-36-15-18(10-16(2)3)30-26(33)21-12-28-13-22(25(21)32)27(34)31(19-8-9-19)24-11-23(35-6)20(14-29-24)17(4)5/h11,14,16-19,21-22,25,28,32H,7-10,12-13,15H2,1-6H3,(H,30,33)/t18-,21-,22+,25-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054540
PNG
(CHEMBL3318939)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCCCOC)c(cc1F)C(C)C |r|
Show InChI InChI=1S/C31H50FN3O5/c1-7-39-19-24(13-20(2)3)34-30(36)22-14-23(18-33-17-22)31(37)35(25-9-10-25)28-16-29(40-12-8-11-38-6)26(21(4)5)15-27(28)32/h15-16,20-25,33H,7-14,17-19H2,1-6H3,(H,34,36)/t22-,23+,24+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054637
PNG
(CHEMBL3318938)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)Nc2c(C)cccc2OC)c2ccccc12 |r|
Show InChI InChI=1S/C31H40N4O4/c1-21-8-6-11-28(39-3)29(21)33-30(36)22-16-23(18-32-17-22)31(37)35(25-12-13-25)20-24-19-34(14-7-15-38-2)27-10-5-4-9-26(24)27/h4-6,8-11,19,22-23,25,32H,7,12-18,20H2,1-3H3,(H,33,36)/t22-,23+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM98686
PNG
(US8497286, 162)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1cc(OCC)c(CC)cn1 |r|
Show InChI InChI=1S/C27H44N4O5/c1-6-18-13-29-24(12-23(18)36-8-3)31(20-9-10-20)27(34)22-15-28-14-21(25(22)32)26(33)30-19(11-17(4)5)16-35-7-2/h12-13,17,19-22,25,28,32H,6-11,14-16H2,1-5H3,(H,30,33)/t19-,21-,22+,25-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054642
PNG
(CHEMBL3318935)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)NCCC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C28H42N4O3/c1-20(2)11-12-30-27(33)21-15-22(17-29-16-21)28(34)32(24-9-10-24)19-23-18-31(13-6-14-35-3)26-8-5-4-7-25(23)26/h4-5,7-8,18,20-22,24,29H,6,9-17,19H2,1-3H3,(H,30,33)/t21-,22+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054635
PNG
(CHEMBL3318936)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)N[C@@H](CO)CC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C29H44N4O4/c1-20(2)13-24(19-34)31-28(35)21-14-22(16-30-15-21)29(36)33(25-9-10-25)18-23-17-32(11-6-12-37-3)27-8-5-4-7-26(23)27/h4-5,7-8,17,20-22,24-25,30,34H,6,9-16,18-19H2,1-3H3,(H,31,35)/t21-,22+,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054632
PNG
(CHEMBL3318940)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc2N(CCCOC)C(=O)C(C)(C)Oc2cc1F |r|
Show InChI InChI=1S/C32H49FN4O6.ClH/c1-7-42-19-23(13-20(2)3)35-29(38)21-14-22(18-34-17-21)30(39)37(24-9-10-24)26-16-27-28(15-25(26)33)43-32(4,5)31(40)36(27)11-8-12-41-6;/h15-16,20-24,34H,7-14,17-19H2,1-6H3,(H,35,38);1H/t21-,22+,23+;/m0./s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054639
PNG
(CHEMBL3318929)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(cc1)C(C)C |r|
Show InChI InChI=1S/C27H43N3O3.ClH/c1-6-33-17-23(13-18(2)3)29-26(31)21-14-22(16-28-15-21)27(32)30(25-11-12-25)24-9-7-20(8-10-24)19(4)5;/h7-10,18-19,21-23,25,28H,6,11-17H2,1-5H3,(H,29,31);1H/t21-,22+,23+;/m0./s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054634
PNG
(CHEMBL3318942)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(C(C)C)c(OCCCOC)n1 |r|
Show InChI InChI=1S/C30H50N4O5.ClH/c1-7-38-19-24(15-20(2)3)32-28(35)22-16-23(18-31-17-22)30(36)34(25-9-10-25)27-12-11-26(21(4)5)29(33-27)39-14-8-13-37-6;/h11-12,20-25,31H,7-10,13-19H2,1-6H3,(H,32,35);1H/t22-,23+,24+;/m0./s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054635
PNG
(CHEMBL3318936)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)N[C@@H](CO)CC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C29H44N4O4/c1-20(2)13-24(19-34)31-28(35)21-14-22(16-30-15-21)29(36)33(25-9-10-25)18-23-17-32(11-6-12-37-3)27-8-5-4-7-26(23)27/h4-5,7-8,17,20-22,24-25,30,34H,6,9-16,18-19H2,1-3H3,(H,31,35)/t21-,22+,24+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054641
PNG
(CHEMBL3318934)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)NCC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C27H40N4O3/c1-19(2)14-29-26(32)20-13-21(16-28-15-20)27(33)31(23-9-10-23)18-22-17-30(11-6-12-34-3)25-8-5-4-7-24(22)25/h4-5,7-8,17,19-21,23,28H,6,9-16,18H2,1-3H3,(H,29,32)/t20-,21+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054642
PNG
(CHEMBL3318935)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)NCCC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C28H42N4O3/c1-20(2)11-12-30-27(33)21-15-22(17-29-16-21)28(34)32(24-9-10-24)19-23-18-31(13-6-14-35-3)26-8-5-4-7-25(23)26/h4-5,7-8,18,20-22,24,29H,6,9-17,19H2,1-3H3,(H,30,33)/t21-,22+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054641
PNG
(CHEMBL3318934)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)C(=O)NCC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C27H40N4O3/c1-19(2)14-29-26(32)20-13-21(16-28-15-20)27(33)31(23-9-10-23)18-22-17-30(11-6-12-34-3)25-8-5-4-7-24(22)25/h4-5,7-8,17,19-21,23,28H,6,9-16,18H2,1-3H3,(H,29,32)/t20-,21+/m0/s1
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n/an/a 115n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054644
PNG
(CHEMBL3318932)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r|
Show InChI InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50054643
PNG
(CHEMBL3318933)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNC[C@H](C2)NC(=O)CC(C)C)c2ccccc12 |r|
Show InChI InChI=1S/C27H40N4O3/c1-19(2)13-26(32)29-22-14-20(15-28-16-22)27(33)31(23-9-10-23)18-21-17-30(11-6-12-34-3)25-8-5-4-7-24(21)25/h4-5,7-8,17,19-20,22-23,28H,6,9-16,18H2,1-3H3,(H,29,32)/t20-,22+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054640
PNG
(CHEMBL3318930)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CNC[C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H29N3O3S/c1-19-12-14-24(15-13-19)33(31,32)29-23-16-22(17-27-18-23)26(30)28-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-23,25,27,29H,16-18H2,1H3,(H,28,30)/t22-,23+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054645
PNG
(CHEMBL3318931)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r|
Show InChI InChI=1S/C23H27Cl2N3O3S/c1-15-5-9-20(10-6-15)32(30,31)27-18-11-17(12-26-13-18)23(29)28(19-7-8-19)14-16-3-2-4-21(24)22(16)25/h2-6,9-10,17-19,26-27H,7-8,11-14H2,1H3/t17-,18+/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50054634
PNG
(CHEMBL3318942)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(C(C)C)c(OCCCOC)n1 |r|
Show InChI InChI=1S/C30H50N4O5.ClH/c1-7-38-19-24(15-20(2)3)32-28(35)22-16-23(18-31-17-22)30(36)34(25-9-10-25)27-12-11-26(21(4)5)29(33-27)39-14-8-13-37-6;/h11-12,20-25,31H,7-10,13-19H2,1-6H3,(H,32,35);1H/t22-,23+,24+;/m0./s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054639
PNG
(CHEMBL3318929)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(cc1)C(C)C |r|
Show InChI InChI=1S/C27H43N3O3.ClH/c1-6-33-17-23(13-18(2)3)29-26(31)21-14-22(16-28-15-21)27(32)30(25-11-12-25)24-9-7-20(8-10-24)19(4)5;/h7-10,18-19,21-23,25,28H,6,11-17H2,1-5H3,(H,29,31);1H/t21-,22+,23+;/m0./s1
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n/an/a 5.34E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50054540
PNG
(CHEMBL3318939)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCCCOC)c(cc1F)C(C)C |r|
Show InChI InChI=1S/C31H50FN3O5/c1-7-39-19-24(13-20(2)3)34-30(36)22-14-23(18-33-17-22)31(37)35(25-9-10-25)28-16-29(40-12-8-11-38-6)26(21(4)5)15-27(28)32/h15-16,20-25,33H,7-14,17-19H2,1-6H3,(H,34,36)/t22-,23+,24+/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM98673
PNG
(US8497286, 149)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O3/c1-6-33-16-22(11-17(2)3)29-25(31)20-12-21(14-27-13-20)26(32)30(23-8-9-23)24-10-7-19(15-28-24)18(4)5/h7,10,15,17-18,20-23,27H,6,8-9,11-14,16H2,1-5H3,(H,29,31)/t20-,21+,22+/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50054640
PNG
(CHEMBL3318930)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CNC[C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H29N3O3S/c1-19-12-14-24(15-13-19)33(31,32)29-23-16-22(17-27-18-23)26(30)28-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-23,25,27,29H,16-18H2,1H3,(H,28,30)/t22-,23+/m1/s1
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n/an/a 1.52E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Sodium channel protein type 2 subunit alpha


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Nav1.2 (unknown origin) by patch clamp assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human procathepsin E expressed in Escherichia coli using fluorescence-quenched Ac-E-D(EDANS)-KPILFFRLG-K(Dabcyl)-E-Am...

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Pepsin A-5


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant pepsinogen A expressed in Escherichia coli using fluorescence-quenched Dabcyl-E-R-Nle-F-L-S-F-P-EDANS substrate by fl...

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM98684
PNG
(US8497286, 160)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCC)c(CC)cn1 |r|
Show InChI InChI=1S/C27H44N4O4/c1-6-19-16-29-25(13-24(19)35-8-3)31(23-9-10-23)27(33)21-12-20(14-28-15-21)26(32)30-22(11-18(4)5)17-34-7-2/h13,16,18,20-23,28H,6-12,14-15,17H2,1-5H3,(H,30,32)/t20-,21+,22+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant procathepsin D expressed in SF9 cells using fluorescence-quenched Ac-E-D(EDANS)-KPILFFRLG-K(Dabcyl)-E-Amid substrate ...

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM98685
PNG
(US8497286, 161)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1cc(OC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C27H44N4O5/c1-7-36-15-18(10-16(2)3)30-26(33)21-12-28-13-22(25(21)32)27(34)31(19-8-9-19)24-11-23(35-6)20(14-29-24)17(4)5/h11,14,16-19,21-22,25,28,32H,7-10,12-13,15H2,1-6H3,(H,30,33)/t18-,21-,22+,25-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50054632
PNG
(CHEMBL3318940)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc2N(CCCOC)C(=O)C(C)(C)Oc2cc1F |r|
Show InChI InChI=1S/C32H49FN4O6.ClH/c1-7-42-19-23(13-20(2)3)35-29(38)21-14-22(18-34-17-21)30(39)37(24-9-10-24)26-16-27-28(15-25(26)33)43-32(4,5)31(40)36(27)11-8-12-41-6;/h15-16,20-24,34H,7-14,17-19H2,1-6H3,(H,35,38);1H/t21-,22+,23+;/m0./s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 expressed in SF9 cells using fluorescence-quenched RE(EDANS)-EVNLDAEF-K(DABSYL)-R substrate by fluorimetric ass...

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin) by patch clamp assay

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Gastricsin


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant pepsinogen C expressed in Escherichia coli using fluorescence-quenched Dabcyl-E-R-Nle-F-L-S-F-P-EDANS substrate by fl...

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM98679
PNG
(US8497286, 155)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C27H44N4O4/c1-7-35-16-21(10-17(2)3)30-26(32)19-11-20(14-28-13-19)27(33)31(22-8-9-22)25-12-24(34-6)23(15-29-25)18(4)5/h12,15,17-22,28H,7-11,13-14,16H2,1-6H3,(H,30,32)/t19-,20+,21+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50054633
PNG
(CHEMBL3318941)
Show SMILES Cl.CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(C1CC1)c1cc(OCCCOC)c(cn1)C(C)C |r|
Show InChI InChI=1S/C30H50N4O5.ClH/c1-7-38-19-24(13-20(2)3)33-29(35)22-14-23(17-31-16-22)30(36)34(25-9-10-25)28-15-27(39-12-8-11-37-6)26(18-32-28)21(4)5;/h15,18,20-25,31H,7-14,16-17,19H2,1-6H3,(H,33,35);1H/t22-,23+,24+;/m0./s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r|
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in SF9 cells using fluorescence-quenched RE(EDANS)-EVNLDAEF-K(DABSYL)-R substrate by fluorimetric ass...

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM98686
PNG
(US8497286, 162)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1cc(OCC)c(CC)cn1 |r|
Show InChI InChI=1S/C27H44N4O5/c1-6-18-13-29-24(12-23(18)36-8-3)31(20-9-10-20)27(34)22-15-28-14-21(25(22)32)26(33)30-19(11-17(4)5)16-35-7-2/h12-13,17,19-22,25,28,32H,6-11,14-16H2,1-5H3,(H,30,33)/t19-,21-,22+,25-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes incubated for 90 mins by beta-counting method

ACS Med Chem Lett 5: 787-92 (2014)


Article DOI: 10.1021/ml500137b
BindingDB Entry DOI: 10.7270/Q2WD4279
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%