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Compile Data Set for Download or QSAR

Found 589 hits with Last Name = 'kanazawa' and Initial = 't'   
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))
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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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 0.200n/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))
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=1/C31H50FN3O5.ClH/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);1H/t22-,23+,24+;/s2
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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))
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=1/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+;/s2
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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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072905
PNG
(CHEMBL3410078)
Show SMILES Oc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1
Show InChI InChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)
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n/an/a 0.300n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
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=1/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+;/s2
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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=1/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+/s2
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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))
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=1/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+/s2
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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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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))
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))
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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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)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072911
PNG
(CHEMBL3410084)
Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F
Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)
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Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
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=1/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+;/s2
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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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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
Cathepsin S


(Homo sapiens (Human))
BDBM50273289
PNG
(2-Cyano-4-(1-methyl-piperidin-4-yloxy)-6-[(spiro[2...)
Show SMILES CN1CCC(CC1)Oc1nc(nc(NCC2CCC3(CC3)CC2)c1C(=O)NCc1ccccc1)C#N
Show InChI InChI=1S/C28H36N6O2/c1-34-15-9-22(10-16-34)36-27-24(26(35)31-19-20-5-3-2-4-6-20)25(32-23(17-29)33-27)30-18-21-7-11-28(12-8-21)13-14-28/h2-6,21-22H,7-16,18-19H2,1H3,(H,31,35)(H,30,32,33)
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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 cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
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=1/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+;/s2
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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=1/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+/s2
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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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072900
PNG
(CHEMBL3410073)
Show SMILES Nc1cc(ccc1-c1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C#N
Show InChI InChI=1S/C29H29N7O2/c30-15-19-1-8-23(24(31)13-19)25-14-26(32-16-18-9-11-38-12-10-18)28-33-17-27(36(28)35-25)20-2-4-21(5-3-20)29(37)34-22-6-7-22/h1-5,8,13-14,17-18,22,32H,6-7,9-12,16,31H2,(H,34,37)
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n/an/a 1.30n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50386816
PNG
(CHEMBL2047943)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 1.80n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of human MPS1 expressed in Escherichia coli


J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50251889
PNG
(4-((2-cyano-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d...)
Show SMILES NC(=O)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C23H25N5O2/c24-13-21-26-14-18-12-19(15-30-20-8-6-17(7-9-20)22(25)29)28(23(18)27-21)11-10-16-4-2-1-3-5-16/h6-9,12,14,16H,1-5,10-11,15H2,(H2,25,29)
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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 cathepsin S by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50252500
PNG
(6-(4-chlorobenzyl)-7-(3,3-dimethylbutyl)-7H-pyrrol...)
Show SMILES CC(C)(C)CCn1c(Cc2ccc(Cl)cc2)cc2cnc(nc12)C#N
Show InChI InChI=1S/C20H21ClN4/c1-20(2,3)8-9-25-17(10-14-4-6-16(21)7-5-14)11-15-13-23-18(12-22)24-19(15)25/h4-7,11,13H,8-10H2,1-3H3
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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 cathepsin S by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
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=1/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+/s2
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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
Cathepsin S


(Homo sapiens (Human))
BDBM50272786
PNG
(5-Bromo-4-[2-(1-methyl-piperidin-4-yl)-ethoxy]-6-[...)
Show SMILES CN1CCC(CCOc2nc(nc(NCC3CCC4(CC4)CC3)c2Br)C#N)CC1
Show InChI InChI=1S/C22H32BrN5O/c1-28-11-4-16(5-12-28)6-13-29-21-19(23)20(26-18(14-24)27-21)25-15-17-2-7-22(8-3-17)9-10-22/h16-17H,2-13,15H2,1H3,(H,25,26,27)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50273288
PNG
(2-Cyano-4-[(spiro[2.5]oct-6-ylmethyl)-amino]-pyrim...)
Show SMILES CN1CCC(Cc2ccccc2)(CC1)NC(=O)c1cnc(nc1NCC1CCC2(CC2)CC1)C#N
Show InChI InChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,17-21-5-3-2-4-6-21)33-26(35)23-20-30-24(18-29)32-25(23)31-19-22-7-9-27(10-8-22)11-12-27/h2-6,20,22H,7-17,19H2,1H3,(H,33,35)(H,30,31,32)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50263668
PNG
(2-Cyano-4-[2-(1-methyl-piperidin-4-yl)-ethoxy]-6-[...)
Show SMILES CNC(=O)c1c(NCC2CCC3(CC3)CC2)nc(nc1OCCC1CCN(C)CC1)C#N
Show InChI InChI=1S/C24H36N6O2/c1-26-22(31)20-21(27-16-18-3-8-24(9-4-18)10-11-24)28-19(15-25)29-23(20)32-14-7-17-5-12-30(2)13-6-17/h17-18H,3-14,16H2,1-2H3,(H,26,31)(H,27,28,29)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
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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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=1/C31H50FN3O5.ClH/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);1H/t22-,23+,24+;/s2
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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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072900
PNG
(CHEMBL3410073)
Show SMILES Nc1cc(ccc1-c1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C#N
Show InChI InChI=1S/C29H29N7O2/c30-15-19-1-8-23(24(31)13-19)25-14-26(32-16-18-9-11-38-12-10-18)28-33-17-27(36(28)35-25)20-2-4-21(5-3-20)29(37)34-22-6-7-22/h1-5,8,13-14,17-18,22,32H,6-7,9-12,16,31H2,(H,34,37)
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n/an/a 2.5n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
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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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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072905
PNG
(CHEMBL3410078)
Show SMILES Oc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1
Show InChI InChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)
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n/an/a 2.60n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072911
PNG
(CHEMBL3410084)
Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F
Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)
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n/an/a 2.80n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50263609
PNG
(2-cyano-4-((1-(2-hydroxyethyl)piperidin-4-yl)metho...)
Show SMILES CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC1CCN(CCO)CC1)C#N
Show InChI InChI=1S/C25H38N6O3/c1-27-23(33)21-22(28-16-18-3-9-25(10-4-18)7-2-8-25)29-20(15-26)30-24(21)34-17-19-5-11-31(12-6-19)13-14-32/h18-19,32H,2-14,16-17H2,1H3,(H,27,33)(H,28,29,30)
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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 cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 5280-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.067
BindingDB Entry DOI: 10.7270/Q2736QQ6
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50273220
PNG
(2-Cyano-4-[(spiro[2.5]oct-6-ylmethyl)-amino]-pyrim...)
Show SMILES CN1CCC(CC1)Oc1ccc(NC(=O)c2cnc(nc2NCC2CCC3(CC3)CC2)C#N)c(c1)-c1ccccc1
Show InChI InChI=1S/C33H38N6O2/c1-39-17-11-25(12-18-39)41-26-7-8-29(27(19-26)24-5-3-2-4-6-24)37-32(40)28-22-35-30(20-34)38-31(28)36-21-23-9-13-33(14-10-23)15-16-33/h2-8,19,22-23,25H,9-18,21H2,1H3,(H,37,40)(H,35,36,38)
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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 cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50263555
PNG
(2-cyano-N-methyl-4-((1-methylpiperidin-4-yl)methox...)
Show SMILES CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC1CCN(C)CC1)C#N
Show InChI InChI=1S/C24H36N6O2/c1-26-22(31)20-21(27-15-17-4-10-24(11-5-17)8-3-9-24)28-19(14-25)29-23(20)32-16-18-6-12-30(2)13-7-18/h17-18H,3-13,15-16H2,1-2H3,(H,26,31)(H,27,28,29)
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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 cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 5280-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.067
BindingDB Entry DOI: 10.7270/Q2736QQ6
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=1/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+/s2
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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=1/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+/s2
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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
Cathepsin S


(Homo sapiens (Human))
BDBM50263557
PNG
(2-cyano-4-((1-isopropylpiperidin-4-yl)methoxy)-N-m...)
Show SMILES CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC1CCN(CC1)C(C)C)C#N
Show InChI InChI=1S/C26H40N6O2/c1-18(2)32-13-7-20(8-14-32)17-34-25-22(24(33)28-3)23(30-21(15-27)31-25)29-16-19-5-11-26(12-6-19)9-4-10-26/h18-20H,4-14,16-17H2,1-3H3,(H,28,33)(H,29,30,31)
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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 cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 5280-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.067
BindingDB Entry DOI: 10.7270/Q2736QQ6
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=1/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+;/s2
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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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50433907
PNG
(CHEMBL2380582)
Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H19N5O3S/c1-3-27-18-9-16-17(8-15(18)13-10-21-24(2)11-13)22-23-19(16)12-5-4-6-14(7-12)28(20,25)26/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,25,26)
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n/an/a 3.10n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA


J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072910
PNG
(CHEMBL3410083)
Show SMILES CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1
Show InChI InChI=1S/C26H34N6O2/c1-26(2,3)30-23-14-21(27-15-17-10-12-34-13-11-17)24-28-16-22(32(24)31-23)18-4-6-19(7-5-18)25(33)29-20-8-9-20/h4-7,14,16-17,20,27H,8-13,15H2,1-3H3,(H,29,33)(H,30,31)
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n/an/a 3.20n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072902
PNG
(CHEMBL3410075)
Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(Oc3ccccc3)nn12
Show InChI InChI=1S/C28H29N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h1-9,16,18-19,22,29H,10-15,17H2,(H,31,34)
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n/an/a 3.60n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072904
PNG
(CHEMBL3410077)
Show SMILES Fc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1
Show InChI InChI=1S/C28H28FN5O3/c29-22-3-1-2-4-25(22)37-26-15-23(30-16-18-11-13-36-14-12-18)27-31-17-24(34(27)33-26)19-5-7-20(8-6-19)28(35)32-21-9-10-21/h1-8,15,17-18,21,30H,9-14,16H2,(H,32,35)
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n/an/a 3.70n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50433906
PNG
(CHEMBL2380583)
Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1ccc(C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
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n/an/a 3.70n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA


J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50184049
PNG
(3-(6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2...)
Show SMILES COc1cc(Nc2ncc3ccn(-c4cccc(CCC(O)=O)n4)c3n2)cc(OC)c1OC
Show InChI InChI=1S/C23H23N5O5/c1-31-17-11-16(12-18(32-2)21(17)33-3)26-23-24-13-14-9-10-28(22(14)27-23)19-6-4-5-15(25-19)7-8-20(29)30/h4-6,9-13H,7-8H2,1-3H3,(H,29,30)(H,24,26,27)
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n/an/a 4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem Lett 16: 2689-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.032
BindingDB Entry DOI: 10.7270/Q2NK3DN0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin S


(Homo sapiens (Human))
BDBM50263554
PNG
(2-cyano-N-methyl-4-(2-(1-methylpiperidin-4-yl)etho...)
Show SMILES CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCCC1CCN(C)CC1)C#N
Show InChI InChI=1S/C25H38N6O2/c1-27-23(32)21-22(28-17-19-4-11-25(12-5-19)9-3-10-25)29-20(16-26)30-24(21)33-15-8-18-6-13-31(2)14-7-18/h18-19H,3-15,17H2,1-2H3,(H,27,32)(H,28,29,30)
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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 cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 5280-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.067
BindingDB Entry DOI: 10.7270/Q2736QQ6
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=1/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+;/s2
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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
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