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Compile Data Set for Download or QSAR

Found 1912 hits with Last Name = 'rueeger' and Initial = 'h'   
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
Cathepsin E


(Homo sapiens (Human))
BDBM50305527
PNG
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)
Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r|
Show InChI InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 20: 603-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.092
BindingDB Entry DOI: 10.7270/Q2H1324C
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089055
PNG
(CHEMBL273811 | N*2*-(4-Ethanesulfonylmethyl-phenyl...)
Show SMILES CCS(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
Show InChI InChI=1S/C23H22N4O2S/c1-2-30(28,29)16-17-12-14-19(15-13-17)25-23-26-21-11-7-6-10-20(21)22(27-23)24-18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H2,24,25,26,27)
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089048
PNG
(CHEMBL18163 | N,N-Dimethyl-C-[4-(4-phenylamino-qui...)
Show SMILES CN(C)S(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
Show InChI InChI=1S/C23H23N5O2S/c1-28(2)31(29,30)16-17-12-14-19(15-13-17)25-23-26-21-11-7-6-10-20(21)22(27-23)24-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H2,24,25,26,27)
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM116254
PNG
(US10035794, Example 31 | US8637508, 31)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
Show InChI InChI=1S/C18H15Cl2F4N5O2/c1-16(7-31-17(2,15(25)29-16)18(22,23)24)13-10(21)3-4-11(27-13)28-14(30)12-9(20)5-8(19)6-26-12/h3-6H,7H2,1-2H3,(H2,25,29)(H,27,28,30)/t16-,17+/m0/s1
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n/an/a 1n/an/an/an/a4.525



Novartis AG

US Patent




US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50305527
PNG
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)
Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r|
Show InChI InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1
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Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 20: 603-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.092
BindingDB Entry DOI: 10.7270/Q2H1324C
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145270
PNG
(CHEMBL81994 | {4-[(9-Fluoro-5,6-dihydro-4H-3-thia-...)
Show SMILES Fc1ccc2CCCc3sc(NCC4CCN(CC4)C(=O)C4CCOC4)nc3-c2c1
Show InChI InChI=1S/C23H28FN3O2S/c24-18-5-4-16-2-1-3-20-21(19(16)12-18)26-23(30-20)25-13-15-6-9-27(10-7-15)22(28)17-8-11-29-14-17/h4-5,12,15,17H,1-3,6-11,13-14H2,(H,25,26)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM116254
PNG
(US10035794, Example 31 | US8637508, 31)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
Show InChI InChI=1S/C18H15Cl2F4N5O2/c1-16(7-31-17(2,15(25)29-16)18(22,23)24)13-10(21)3-4-11(27-13)28-14(30)12-9(20)5-8(19)6-26-12/h3-6H,7H2,1-2H3,(H2,25,29)(H,27,28,30)/t16-,17+/m0/s1
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Novartis AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...


US Patent US8637508 (2014)


BindingDB Entry DOI: 10.7270/Q2JD4VFD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305542
PNG
(CHEMBL595016 | Propane-1-sulfonic acid{(S)-4-[(R)-...)
Show SMILES CCCS(=O)(=O)N(C)c1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@H](O)CNCc1cccc(c1)C(C)C)c3 |r|
Show InChI InChI=1S/C35H48N4O5S/c1-5-16-45(42,43)39(4)31-21-29-20-30(22-31)37-14-6-7-15-44-32-13-9-10-26(18-32)19-33(38-35(29)41)34(40)24-36-23-27-11-8-12-28(17-27)25(2)3/h8-13,17-18,20-22,25,33-34,36-37,40H,5-7,14-16,19,23-24H2,1-4H3,(H,38,41)/t33-,34+/m0/s1
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Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli


Bioorg Med Chem Lett 20: 603-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.092
BindingDB Entry DOI: 10.7270/Q2H1324C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305544
PNG
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)
Show SMILES CC(C)c1cccc(c1)C1(CC1)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(c3)C(=O)N1)N1CCCC1=O)c2 |r|
Show InChI InChI=1S/C37H45N3O5/c1-25(2)27-9-6-10-29(20-27)37(13-14-37)38-24-34(41)33-19-26-8-5-11-31(18-26)44-16-3-4-17-45-32-22-28(36(43)39-33)21-30(23-32)40-15-7-12-35(40)42/h5-6,8-11,18,20-23,25,33-34,38,41H,3-4,7,12-17,19,24H2,1-2H3,(H,39,43)/t33-,34+/m0/s1
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Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli


Bioorg Med Chem Lett 20: 603-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.092
BindingDB Entry DOI: 10.7270/Q2H1324C
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:6.5,wD:9.9,(2.92,.42,;2.94,-1.13,;4.28,-1.89,;4.29,-3.44,;5.63,-4.22,;6.96,-3.45,;8.29,-4.21,;9.63,-3.44,;10.96,-4.22,;10.95,-5.76,;12.28,-6.54,;13.77,-6.13,;14.86,-7.21,;13.98,-8.47,;15.7,-5.91,;16.12,-8.05,;17.24,-7,;18.73,-7.45,;19.09,-8.94,;17.97,-9.99,;18.33,-11.48,;17.22,-12.56,;15.73,-12.11,;15.38,-10.62,;16.49,-9.56,;9.62,-6.51,;8.29,-5.75,;2.95,-4.23,;1.61,-3.45,;.26,-4.23,;-1.07,-3.46,;-1.07,-1.9,;.26,-1.13,;1.61,-1.9,)|
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 1.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for rat Neuropeptide Y receptor type 5


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145235
PNG
(CHEMBL432169 | {4-[(9-Fluoro-5,6-dihydro-4H-3-thia...)
Show SMILES Fc1ccc2CCCc3sc(NCC4CCN(CC4)C(=O)[C@@H]4CCCO4)nc3-c2c1
Show InChI InChI=1S/C23H28FN3O2S/c24-17-7-6-16-3-1-5-20-21(18(16)13-17)26-23(30-20)25-14-15-8-10-27(11-9-15)22(28)19-4-2-12-29-19/h6-7,13,15,19H,1-5,8-12,14H2,(H,25,26)/t19-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386481
PNG
(CHEMBL2048058)
Show SMILES CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 |r|
Show InChI InChI=1S/C25H29F7N2O5S/c1-23(2,36)16-5-3-4-13(7-16)10-34-18-12-40(37,38)11-15(21(18)35)6-14-8-17(26)20(33)19(9-14)39-22(24(27,28)29)25(30,31)32/h3-5,7-9,15,18,21-22,34-36H,6,10-12,33H2,1-2H3/t15-,18+,21+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145244
PNG
(CHEMBL82158 | {4-[(9-Fluoro-5,6-dihydro-4H-3-thia-...)
Show SMILES COC(=O)N[C@H]1CC[C@H](CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1 |wU:5.4,wD:8.8,(9.81,-3.02,;9.56,-1.5,;8.11,-.97,;7.84,.55,;6.92,-1.95,;5.48,-1.41,;4.28,-2.39,;2.84,-1.87,;2.58,-.34,;1.13,.19,;-.05,-.8,;-1.49,-.28,;-2.85,-.99,;-3.96,.09,;-3.27,1.46,;-3.93,2.85,;-5.44,3.22,;-6.65,2.28,;-6.65,.74,;-8.08,.2,;-8.33,-1.32,;-7.13,-2.27,;-7.38,-3.81,;-5.72,-1.74,;-5.47,-.23,;-1.75,1.24,;3.75,.65,;5.21,.11,)|
Show InChI InChI=1S/C21H26FN3O2S/c1-27-21(26)24-16-9-5-13(6-10-16)12-23-20-25-19-17-11-15(22)8-7-14(17)3-2-4-18(19)28-20/h7-8,11,13,16H,2-6,9-10,12H2,1H3,(H,23,25)(H,24,26)/t13-,16-
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145252
PNG
(1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[...)
Show SMILES Fc1ccc2CCCc3sc(NCC4CCN(CC4)C(=O)CN4CCOCC4)nc3-c2c1
Show InChI InChI=1S/C24H31FN4O2S/c25-19-5-4-18-2-1-3-21-23(20(18)14-19)27-24(32-21)26-15-17-6-8-29(9-7-17)22(30)16-28-10-12-31-13-11-28/h4-5,14,17H,1-3,6-13,15-16H2,(H,26,27)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145266
PNG
(1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[...)
Show SMILES COCCC(=O)N1CCC(CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1
Show InChI InChI=1S/C22H28FN3O2S/c1-28-12-9-20(27)26-10-7-15(8-11-26)14-24-22-25-21-18-13-17(23)6-5-16(18)3-2-4-19(21)29-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,24,25)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145282
PNG
(1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[...)
Show SMILES CC(C)C(=O)N1CCC(CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1
Show InChI InChI=1S/C22H28FN3OS/c1-14(2)21(27)26-10-8-15(9-11-26)13-24-22-25-20-18-12-17(23)7-6-16(18)4-3-5-19(20)28-22/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145277
PNG
(1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[...)
Show SMILES COCCNCC(=O)N1CCC(CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1
Show InChI InChI=1S/C23H31FN4O2S/c1-30-12-9-25-15-21(29)28-10-7-16(8-11-28)14-26-23-27-22-19-13-18(24)6-5-17(19)3-2-4-20(22)31-23/h5-6,13,16,25H,2-4,7-12,14-15H2,1H3,(H,26,27)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145279
PNG
(1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[...)
Show SMILES COCC(=O)N1CCC(CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1
Show InChI InChI=1S/C21H26FN3O2S/c1-27-13-19(26)25-9-7-14(8-10-25)12-23-21-24-20-17-11-16(22)6-5-15(17)3-2-4-18(20)28-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,23,24)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145280
PNG
(CHEMBL84453 | Cyclopropyl-{4-[(9-fluoro-5,6-dihydr...)
Show SMILES Fc1ccc2CCCc3sc(NCC4CCN(CC4)C(=O)C4CC4)nc3-c2c1
Show InChI InChI=1S/C22H26FN3OS/c23-17-7-6-15-2-1-3-19-20(18(15)12-17)25-22(28-19)24-13-14-8-10-26(11-9-14)21(27)16-4-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,24,25)
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145289
PNG
(CHEMBL312362 | {4-[(9-Fluoro-5,6-dihydro-4H-3-thia...)
Show SMILES Fc1ccc2CCCc3sc(NCC4CCN(CC4)C(=O)[C@H]4CCCO4)nc3-c2c1
Show InChI InChI=1S/C23H28FN3O2S/c24-17-7-6-16-3-1-5-20-21(18(16)13-17)26-23(30-20)25-14-15-8-10-27(11-9-15)22(28)19-4-2-12-29-19/h6-7,13,15,19H,1-5,8-12,14H2,(H,25,26)/t19-/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116236
PNG
(US10035794, Example 11 | US8637508, 11)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089069
PNG
(CHEMBL17632 | N-[4-(4-Phenylamino-quinazolin-2-yla...)
Show SMILES CS(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccccc2)c2ccccc2n1 |wU:9.12,wD:6.5,(17,-10.36,;16.58,-8.88,;18,-9.04,;15.26,-9.64,;16.58,-7.34,;15.26,-6.57,;13.94,-7.34,;12.59,-6.57,;11.24,-7.34,;11.27,-8.89,;12.61,-9.64,;13.94,-8.88,;9.94,-9.67,;8.6,-8.89,;8.6,-7.34,;7.25,-6.58,;7.25,-5.05,;8.57,-4.26,;8.55,-2.74,;9.87,-1.96,;11.22,-2.72,;11.24,-4.26,;9.9,-5.04,;5.93,-7.36,;4.6,-6.59,;3.26,-7.36,;3.26,-8.9,;4.6,-9.68,;5.93,-8.9,;7.27,-9.67,)|
Show InChI InChI=1S/C22H27N5O2S/c1-30(28,29)23-15-16-11-13-18(14-12-16)25-22-26-20-10-6-5-9-19(20)21(27-22)24-17-7-3-2-4-8-17/h2-10,16,18,23H,11-15H2,1H3,(H2,24,25,26,27)/t16-,18-
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305531
PNG
(CHEMBL595136 | Propane-1-sulfonic acid((S)-4-{(R)-...)
Show SMILES CCCS(=O)(=O)N(C)c1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r|
Show InChI InChI=1S/C37H50N4O5S/c1-5-18-47(44,45)41(4)32-23-29-22-31(24-32)38-16-6-7-17-46-33-13-8-10-27(19-33)20-34(40-36(29)43)35(42)25-39-37(14-15-37)30-12-9-11-28(21-30)26(2)3/h8-13,19,21-24,26,34-35,38-39,42H,5-7,14-18,20,25H2,1-4H3,(H,40,43)/t34-,35+/m0/s1
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Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli


Bioorg Med Chem Lett 20: 603-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.092
BindingDB Entry DOI: 10.7270/Q2H1324C
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386487
PNG
(CHEMBL2048047)
Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 |r|
Show InChI InChI=1S/C26H31F7N2O4S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-40(37,38)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)39-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386513
PNG
(CHEMBL2048051)
Show SMILES CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r|
Show InChI InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386515
PNG
(CHEMBL2048053)
Show SMILES COC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r|
Show InChI InChI=1S/C27H36F4N2O5S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-39(35,36)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)38-23(13-37-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386482
PNG
(CHEMBL2048059)
Show SMILES CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 |r|
Show InChI InChI=1S/C26H31F7N2O5S/c1-24(2,13-36)17-5-3-4-14(7-17)10-35-19-12-41(38,39)11-16(22(19)37)6-15-8-18(27)21(34)20(9-15)40-23(25(28,29)30)26(31,32)33/h3-5,7-9,16,19,22-23,35-37H,6,10-13,34H2,1-2H3/t16-,19+,22+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089060
PNG
(CHEMBL273597 | Naphthalene-1-sulfonic acid [4-(4-a...)
Show SMILES Nc1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:5.4,wD:8.8,(4.65,-3.89,;4.65,-5.44,;6,-6.2,;6,-7.77,;7.33,-8.54,;8.68,-7.77,;8.66,-6.23,;10.01,-5.46,;11.34,-6.23,;12.67,-5.48,;14,-6.25,;15.33,-7.02,;15.31,-5.48,;15.31,-8.56,;16.87,-7.02,;17.2,-5.51,;18.69,-5.07,;19.81,-6.11,;19.46,-7.61,;20.6,-8.65,;20.25,-10.15,;18.78,-10.61,;17.66,-9.56,;17.99,-8.05,;11.34,-7.77,;10.01,-8.54,;4.67,-8.54,;3.32,-7.77,;1.97,-8.56,;.64,-7.77,;.64,-6.23,;1.97,-5.46,;3.32,-6.23,)|
Show InChI InChI=1S/C25H27N5O2S/c26-24-21-9-3-4-10-22(21)29-25(30-24)28-19-14-12-17(13-15-19)16-27-33(31,32)23-11-5-7-18-6-1-2-8-20(18)23/h1-11,17,19,27H,12-16H2,(H3,26,28,29,30)/t17-,19-
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089036
PNG
(CHEMBL278881 | Naphthalene-1-sulfonic acid {4-[2-(...)
Show SMILES Nc1nc(NCC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:7.6,wD:10.10,(3.44,-3.9,;3.45,-5.44,;4.79,-6.21,;4.81,-7.77,;6.14,-8.54,;7.47,-7.77,;8.56,-8.87,;9.89,-8.1,;9.89,-6.56,;11.23,-5.79,;12.56,-6.56,;13.91,-5.79,;15.22,-6.58,;16.55,-7.35,;16.54,-5.81,;16.54,-8.89,;18.08,-7.35,;18.43,-5.86,;19.9,-5.4,;21.03,-6.44,;20.7,-7.94,;21.82,-8.98,;21.49,-10.48,;20,-10.94,;18.88,-9.89,;19.23,-8.4,;12.55,-8.1,;11.22,-8.87,;3.46,-8.55,;2.12,-7.77,;.77,-8.56,;-.56,-7.78,;-.56,-6.23,;.77,-5.46,;2.12,-6.23,)|
Show InChI InChI=1S/C27H31N5O2S/c28-26-23-9-3-4-10-24(23)31-27(32-26)29-17-16-19-12-14-20(15-13-19)18-30-35(33,34)25-11-5-7-21-6-1-2-8-22(21)25/h1-11,19-20,30H,12-18H2,(H3,28,29,31,32)/t19-,20-
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n/an/a 2.90n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:6.5,wD:9.9,(2.92,.42,;2.94,-1.13,;4.28,-1.89,;4.29,-3.44,;5.63,-4.22,;6.96,-3.45,;8.29,-4.21,;9.63,-3.44,;10.96,-4.22,;10.95,-5.76,;12.28,-6.54,;13.77,-6.13,;14.86,-7.21,;13.98,-8.47,;15.7,-5.91,;16.12,-8.05,;17.24,-7,;18.73,-7.45,;19.09,-8.94,;17.97,-9.99,;18.33,-11.48,;17.22,-12.56,;15.73,-12.11,;15.38,-10.62,;16.49,-9.56,;9.62,-6.51,;8.29,-5.75,;2.95,-4.23,;1.61,-3.45,;.26,-4.23,;-1.07,-3.46,;-1.07,-1.9,;.26,-1.13,;1.61,-1.9,)|
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for human Neuropeptide Y receptor type 5


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:6.5,wD:9.9,(2.92,.42,;2.94,-1.13,;4.28,-1.89,;4.29,-3.44,;5.63,-4.22,;6.96,-3.45,;8.29,-4.21,;9.63,-3.44,;10.96,-4.22,;10.95,-5.76,;12.28,-6.54,;13.77,-6.13,;14.86,-7.21,;13.98,-8.47,;15.7,-5.91,;16.12,-8.05,;17.24,-7,;18.73,-7.45,;19.09,-8.94,;17.97,-9.99,;18.33,-11.48,;17.22,-12.56,;15.73,-12.11,;15.38,-10.62,;16.49,-9.56,;9.62,-6.51,;8.29,-5.75,;2.95,-4.23,;1.61,-3.45,;.26,-4.23,;-1.07,-3.46,;-1.07,-1.9,;.26,-1.13,;1.61,-1.9,)|
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 2.90n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for its antagonistic activity against Neuropeptide Y receptor Y5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM50145232
PNG
(CHEMBL311229 | {4-[(9-Methyl-4,5-dihydro-6-oxa-3-t...)
Show SMILES Cc1ccc2OCCc3sc(NCC4CCN(CC4)C(=O)[C@H]4CCCO4)nc3-c2c1
Show InChI InChI=1S/C23H29N3O3S/c1-15-4-5-18-17(13-15)21-20(8-12-29-18)30-23(25-21)24-14-16-6-9-26(10-7-16)22(27)19-3-2-11-28-19/h4-5,13,16,19H,2-3,6-12,14H2,1H3,(H,24,25)/t19-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against rat neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM346171
PNG
((4S,5R)-3-(2′-Amino-2-morpholin-4-yl-4′...)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1 |r|
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM346183
PNG
(US10202371, Example 13)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2[C@@H](CO)[C@@H](OC2=O)c2ccc(OCCO)cc2)c(n1)C(F)(F)F |r|
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Rattus norvegicus (Rat))
BDBM346183
PNG
(US10202371, Example 13)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2[C@@H](CO)[C@@H](OC2=O)c2ccc(OCCO)cc2)c(n1)C(F)(F)F |r|
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Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Mus musculus (Mouse))
BDBM346183
PNG
(US10202371, Example 13)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2[C@@H](CO)[C@@H](OC2=O)c2ccc(OCCO)cc2)c(n1)C(F)(F)F |r|
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Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116247
PNG
(US10035794, Example 24 | US8637508, 24)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF4N6O2/c1-17(8-32-18(2,16(26)30-17)19(22,23)24)14-11(21)3-4-12(28-14)29-15(31)13-10(20)5-9(6-25)7-27-13/h3-5,7H,8H2,1-2H3,(H2,26,30)(H,28,29,31)/t17-,18+/m0/s1
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Novartis AG

US Patent




US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50386512
PNG
(CHEMBL2048050)
Show SMILES C[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F |r|
Show InChI InChI=1S/C26H34F4N2O4S/c1-15(26(28,29)30)36-22-11-17(10-20(27)23(22)31)8-18-13-37(34,35)14-21(24(18)33)32-12-16-6-5-7-19(9-16)25(2,3)4/h5-7,9-11,15,18,21,24,32-33H,8,12-14,31H2,1-4H3/t15-,18-,21+,24+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis


J Med Chem 55: 3364-86 (2012)


Article DOI: 10.1021/jm300069y
BindingDB Entry DOI: 10.7270/Q2P55PJW
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50305536
PNG
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)
Show SMILES COCc1cc2cc(OCCCCOc3cccc(C[C@H](NC2=O)[C@H](O)CNC2(CC2)c2cccc(c2)C(C)C)c3)n1 |r|
Show InChI InChI=1S/C34H43N3O5/c1-23(2)25-9-7-10-27(18-25)34(12-13-34)35-21-31(38)30-17-24-8-6-11-29(16-24)41-14-4-5-15-42-32-20-26(33(39)37-30)19-28(36-32)22-40-3/h6-11,16,18-20,23,30-31,35,38H,4-5,12-15,17,21-22H2,1-3H3,(H,37,39)/t30-,31+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedicalResearch

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 20: 603-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.092
BindingDB Entry DOI: 10.7270/Q2H1324C
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145243
PNG
(CHEMBL83830 | N,N-dimethyl-N'-({4-[(19-Fluoro-2-me...)
Show SMILES CN(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccc(F)cc-23)s1 |wU:11.14,wD:8.7,(18.84,-5.25,;17.4,-4.72,;17.13,-3.19,;16.22,-5.71,;15.23,-4.53,;17.2,-6.89,;15.04,-6.7,;13.59,-6.17,;12.4,-7.17,;10.95,-6.64,;9.77,-7.62,;10.03,-9.14,;11.48,-9.67,;12.67,-8.67,;8.84,-10.14,;7.4,-9.61,;6.03,-10.33,;4.93,-9.24,;5.61,-7.85,;4.95,-6.47,;3.45,-6.1,;2.23,-7.03,;2.23,-8.58,;.8,-9.13,;.55,-10.64,;1.74,-11.62,;1.51,-13.15,;3.17,-11.06,;3.4,-9.56,;7.13,-8.09,)|
Show InChI InChI=1S/C20H27FN4O2S3/c1-25(2)30(26,27)22-12-13-3-6-15(7-4-13)23-20-24-19-16-11-14(21)5-8-17(16)28-10-9-18(19)29-20/h5,8,11,13,15,22H,3-4,6-7,9-10,12H2,1-2H3,(H,23,24)/t13-,15-
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145256
PNG
(1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[...)
Show SMILES COC[C@@H]1CCCN1CC(=O)N1CCC(CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1
Show InChI InChI=1S/C26H35FN4O2S/c1-33-17-21-5-3-11-31(21)16-24(32)30-12-9-18(10-13-30)15-28-26-29-25-22-14-20(27)8-7-19(22)4-2-6-23(25)34-26/h7-8,14,18,21H,2-6,9-13,15-17H2,1H3,(H,28,29)/t21-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50145272
PNG
(2-(Cyclopropylmethyl-methyl-amino)-1-{4-[(9-fluoro...)
Show SMILES CN(CC1CC1)CC(=O)N1CCC(CNc2nc-3c(CCCc4ccc(F)cc-34)s2)CC1
Show InChI InChI=1S/C25H33FN4OS/c1-29(15-18-5-6-18)16-23(31)30-11-9-17(10-12-30)14-27-25-28-24-21-13-20(26)8-7-19(21)3-2-4-22(24)32-25/h7-8,13,17-18H,2-6,9-12,14-16H2,1H3,(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089060
PNG
(CHEMBL273597 | Naphthalene-1-sulfonic acid [4-(4-a...)
Show SMILES Nc1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:5.4,wD:8.8,(4.65,-3.89,;4.65,-5.44,;6,-6.2,;6,-7.77,;7.33,-8.54,;8.68,-7.77,;8.66,-6.23,;10.01,-5.46,;11.34,-6.23,;12.67,-5.48,;14,-6.25,;15.33,-7.02,;15.31,-5.48,;15.31,-8.56,;16.87,-7.02,;17.2,-5.51,;18.69,-5.07,;19.81,-6.11,;19.46,-7.61,;20.6,-8.65,;20.25,-10.15,;18.78,-10.61,;17.66,-9.56,;17.99,-8.05,;11.34,-7.77,;10.01,-8.54,;4.67,-8.54,;3.32,-7.77,;1.97,-8.56,;.64,-7.77,;.64,-6.23,;1.97,-5.46,;3.32,-6.23,)|
Show InChI InChI=1S/C25H27N5O2S/c26-24-21-9-3-4-10-22(21)29-25(30-24)28-19-14-12-17(13-15-19)16-27-33(31,32)23-11-5-7-18-6-1-2-8-20(18)23/h1-11,17,19,27H,12-16H2,(H3,26,28,29,30)/t17-,19-
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against human neuropeptide Y5 receptor


Bioorg Med Chem Lett 14: 2451-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.014
BindingDB Entry DOI: 10.7270/Q2WM1CV1
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US8637508, 34)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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Novartis AG

US Patent




US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM346173
PNG
(US10202371, Example 3)
Show SMILES COc1ccc(cc1)[C@@H]1OC(=O)N([C@H]1CO)c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F |r|
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Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116236
PNG
(US10035794, Example 11 | US8637508, 11)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...


US Patent US8637508 (2014)


BindingDB Entry DOI: 10.7270/Q2JD4VFD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Mus musculus (Mouse))
BDBM346182
PNG
(US10202371, Example 12)
Show SMILES COCCOc1ccc(cc1)[C@@H]1OC(=O)N([C@H]1CO)c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F |r|
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Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Mus musculus (Mouse))
BDBM346184
PNG
(US10202371, Example 14)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2[C@@H](CO)[C@@H](OC2=O)c2ccc(OCCCO)cc2)c(n1)C(F)(F)F |r|
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Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116236
PNG
(US10035794, Example 11 | US8637508, 11)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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Novartis AG

US Patent




US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
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