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Compile Data Set for Download or QSAR

Found 1977 hits with Last Name = 'huang' and Initial = 'd'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50155999
PNG
(CHEMBL363255 | Glu-Leu-Asp-Leu-(CHOH-CH2)-Ala-Ala-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N8O16/c1-22(2)17-29(49-43(66)31(20-36(59)60)51-42(65)30(18-23(3)4)50-40(63)27(46)13-15-34(55)56)38(61)33(54)21-47-25(7)39(62)53-37(24(5)6)44(67)48-28(14-16-35(57)58)41(64)52-32(45(68)69)19-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,47,54H,13-21,46H2,1-7H3,(H,48,67)(H,49,66)(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t25-,27-,28-,29-,30-,31-,32-,33?,37-/m0/s1
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antibodypedia
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0.300n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156012
PNG
(2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propi...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C40H59N5O9/c1-9-16-30(37(49)44-33(24(2)3)38(50)45-34(25(4)5)39(51)53-8)22-32(46)31(21-28-17-12-10-13-18-28)43-36(48)26(6)41-35(47)27(7)42-40(52)54-23-29-19-14-11-15-20-29/h10-15,17-20,24-27,30-34,46H,9,16,21-23H2,1-8H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t26?,27?,30-,31?,32+,33?,34?/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156004
PNG
(2-(2-{(2R,4S)-2-Benzyl-5-[2-(2-benzyloxycarbonylam...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29?,30?,34-,35?,36+,37?,38?/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50155991
PNG
(2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propiony...)
Show SMILES CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OC
Show InChI InChI=1S/C37H54N4O8/c1-8-15-28(34(44)40-31(23(2)3)35(45)41-32(24(4)5)36(46)48-7)21-30(42)29(20-26-16-11-9-12-17-26)39-33(43)25(6)38-37(47)49-22-27-18-13-10-14-19-27/h9-14,16-19,23-25,28-32,42H,8,15,20-22H2,1-7H3,(H,38,47)(H,39,43)(H,40,44)(H,41,45)/t25?,28-,29?,30+,31?,32?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156000
PNG
(2-{2-[(2R,4S)-2-Benzyl-5-(2-benzyloxycarbonylamino...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C41H54N4O8/c1-26(2)35(39(49)45-36(27(3)4)40(50)52-6)44-38(48)32(22-29-16-10-7-11-17-29)24-34(46)33(23-30-18-12-8-13-19-30)43-37(47)28(5)42-41(51)53-25-31-20-14-9-15-21-31/h7-21,26-28,32-36,46H,22-25H2,1-6H3,(H,42,51)(H,43,47)(H,44,48)(H,45,49)/t28?,32-,33?,34+,35?,36?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109106
PNG
(US8609852, 13)
Show SMILES Cc1nc(cs1)C#Cc1cnc(nc1)-c1ccccc1C
Show InChI InChI=1S/C17H13N3S/c1-12-5-3-4-6-16(12)17-18-9-14(10-19-17)7-8-15-11-21-13(2)20-15/h3-6,9-11H,1-2H3
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0.600 -52.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50155990
PNG
(CHEMBL187379 | {1-[(2S,4R)-1-Benzyl-4-(1-carbamoyl...)
Show SMILES CC(C)C(NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C35H44N4O6/c1-23(2)31(32(36)41)39-34(43)28(19-25-13-7-4-8-14-25)21-30(40)29(20-26-15-9-5-10-16-26)38-33(42)24(3)37-35(44)45-22-27-17-11-6-12-18-27/h4-18,23-24,28-31,40H,19-22H2,1-3H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t24?,28-,29?,30+,31?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50155992
PNG
(2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propi...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H55N5O9/c1-22(2)31(36(48)43-32(23(3)4)37(49)51-8)42-33(45)24(5)19-30(44)29(20-27-15-11-9-12-16-27)41-35(47)25(6)39-34(46)26(7)40-38(50)52-21-28-17-13-10-14-18-28/h9-18,22-26,29-32,44H,19-21H2,1-8H3,(H,39,46)(H,40,50)(H,41,47)(H,42,45)(H,43,48)/t24-,25?,26?,29?,30+,31?,32?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156009
PNG
(2-(2-{(2R,4S)-5-[2-(2-Amino-propionylamino)-propio...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
Show InChI InChI=1S/C33H55N5O7/c1-18(2)15-24(31(42)37-27(19(3)4)32(43)38-28(20(5)6)33(44)45-9)17-26(39)25(16-23-13-11-10-12-14-23)36-30(41)22(8)35-29(40)21(7)34/h10-14,18-22,24-28,39H,15-17,34H2,1-9H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t21?,22?,24-,25?,26+,27?,28?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109136
PNG
(US8609852, 43)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H11ClN2S/c1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14/h2-4,7-11H,1H3
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0.650 -52.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109101
PNG
(US8609852, 7)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1Cl
Show InChI InChI=1S/C17H11ClN2S/c1-12-20-14(11-21-12)8-6-13-7-9-17(19-10-13)15-4-2-3-5-16(15)18/h2-5,7,9-11H,1H3
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0.700 -52.3n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109157
PNG
(US8609852, 64)
Show SMILES CSc1ccccc1-c1ccc(c[nH+]1)C#Cc1csc(C)n1
Show InChI InChI=1S/C18H14N2S2/c1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2/h3-6,8,10-12H,1-2H3/p+1
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0.800 -51.9n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50155984
PNG
(2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propi...)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C41H61N5O9/c1-24(2)20-31(38(50)45-34(25(3)4)39(51)46-35(26(5)6)40(52)54-9)22-33(47)32(21-29-16-12-10-13-17-29)44-37(49)27(7)42-36(48)28(8)43-41(53)55-23-30-18-14-11-15-19-30/h10-19,24-28,31-35,47H,20-23H2,1-9H3,(H,42,48)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t27?,28?,31-,32?,33+,34?,35?/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109121
PNG
(US8609852, 28)
Show SMILES Cc1nc(cs1)C#Cc1ccc(SC(C)(C)C)nc1
Show InChI InChI=1S/C15H16N2S2/c1-11-17-13(10-18-11)7-5-12-6-8-14(16-9-12)19-15(2,3)4/h6,8-10H,1-4H3
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0.900 -51.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109115
PNG
(US8609852, 117 | US8609852, 34)
Show SMILES Cc1[nH+]c(cs1)C#Cc1cnc(NC(C)(C)C)nc1
Show InChI InChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)/p+1
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0.900 -51.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109102
PNG
(US8609852, 8)
Show SMILES COc1ccccc1-c1ccc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C18H14N2OS/c1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2/h3-6,8,10-12H,1-2H3
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0.900 -51.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156011
PNG
(2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propiony...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)[C@H](CC(C)C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C38H56N4O8/c1-23(2)19-29(35(45)41-32(24(3)4)36(46)42-33(25(5)6)37(47)49-8)21-31(43)30(20-27-15-11-9-12-16-27)40-34(44)26(7)39-38(48)50-22-28-17-13-10-14-18-28/h9-18,23-26,29-33,43H,19-22H2,1-8H3,(H,39,48)(H,40,44)(H,41,45)(H,42,46)/t26?,29-,30?,31+,32?,33?/m1/s1
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0.900n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109176
PNG
(US8609852, 85)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C18H11N3S/c1-13-21-18(12-22-13)6-5-15-8-17(11-20-10-15)16-4-2-3-14(7-16)9-19/h2-4,7-8,10-12H,1H3
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US Patent
1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109120
PNG
(US8609852, 27)
Show SMILES Cc1nc(cs1)C#Cc1ccc(OC(C)(C)C)nc1
Show InChI InChI=1S/C15H16N2OS/c1-11-17-13(10-19-11)7-5-12-6-8-14(16-9-12)18-15(2,3)4/h6,8-10H,1-4H3
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149792
PNG
(5-(2-Methyl-thiazol-4-ylethynyl)-[3,3'']bipyridiny...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-16(11-20-12)5-4-13-7-15(10-18-8-13)14-3-2-6-17-9-14/h2-3,6-11H,1H3
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Article
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109099
PNG
(US8609852, 5)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1C
Show InChI InChI=1S/C18H14N2S/c1-13-5-3-4-6-17(13)18-10-8-15(11-19-18)7-9-16-12-21-14(2)20-16/h3-6,8,10-12H,1-2H3
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109182
PNG
(US8609852, 91)
Show SMILES Cc1[nH+]c(cs1)C#Cc1cncc(Oc2cccnc2)c1
Show InChI InChI=1S/C16H11N3OS/c1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15/h2-3,6-11H,1H3/p+1
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109115
PNG
(US8609852, 117 | US8609852, 34)
Show SMILES Cc1[nH+]c(cs1)C#Cc1cnc(NC(C)(C)C)nc1
Show InChI InChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)/p+1
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109105
PNG
(US8609852, 12)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)-c1cc(F)ccc1C
Show InChI InChI=1S/C18H13FN2S/c1-12-3-6-15(19)9-17(12)18-8-5-14(10-20-18)4-7-16-11-22-13(2)21-16/h3,5-6,8-11H,1-2H3/p+1
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1.10 -51.1n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109100
PNG
(US8609852, 6)
Show SMILES COc1ccc(F)cc1-c1ccc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C18H13FN2OS/c1-12-21-15(11-23-12)6-3-13-4-7-17(20-10-13)16-9-14(19)5-8-18(16)22-2/h4-5,7-11H,1-2H3
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1.20 -50.9n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50155985
PNG
(2-(2-{(2R,4S)-5-[2-(2-Amino-propionylamino)-propio...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C32H53N5O7/c1-9-13-23(30(41)36-26(18(2)3)31(42)37-27(19(4)5)32(43)44-8)17-25(38)24(16-22-14-11-10-12-15-22)35-29(40)21(7)34-28(39)20(6)33/h10-12,14-15,18-21,23-27,38H,9,13,16-17,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20?,21?,23-,24?,25+,26?,27?/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109113
PNG
(US8609852, 20)
Show SMILES CC1CCCN1c1ccc(c[nH+]1)C#Cc1csc(C)n1
Show InChI InChI=1S/C16H17N3S/c1-12-4-3-9-19(12)16-8-6-14(10-17-16)5-7-15-11-20-13(2)18-15/h6,8,10-12H,3-4,9H2,1-2H3/p+1
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1.40 -50.5n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50155993
PNG
(CHEMBL364773 | [(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-...)
Show SMILES CC(C)C(NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C29H41N3O5/c1-19(2)25(26(30)34)32-27(35)22(16-20-12-8-6-9-13-20)18-24(33)23(17-21-14-10-7-11-15-21)31-28(36)37-29(3,4)5/h6-15,19,22-25,33H,16-18H2,1-5H3,(H2,30,34)(H,31,36)(H,32,35)/t22-,23?,24+,25?/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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1.40 -50.5n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109147
PNG
(US8609852, 54)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cc(C)ccc1F
Show InChI InChI=1S/C18H13FN2S/c1-12-3-7-17(19)16(9-12)18-8-5-14(10-20-18)4-6-15-11-22-13(2)21-15/h3,5,7-11H,1-2H3
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1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109151
PNG
(US8609852, 58)
Show SMILES CC1CCC(C)N1c1ccc(cn1)C#Cc1csc(C)[nH+]1
Show InChI InChI=1S/C17H19N3S/c1-12-4-5-13(2)20(12)17-9-7-15(10-18-17)6-8-16-11-21-14(3)19-16/h7,9-13H,4-5H2,1-3H3/p+1
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1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109153
PNG
(US8609852, 60)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)-c1cccc(Cl)c1C
Show InChI InChI=1S/C18H13ClN2S/c1-12-16(4-3-5-17(12)19)18-9-7-14(10-20-18)6-8-15-11-22-13(2)21-15/h3-5,7,9-11H,1-2H3/p+1
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1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109114
PNG
(US8609852, 21)
Show SMILES CC1CCCN1c1ncc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C15H16N4S/c1-11-4-3-7-19(11)15-16-8-13(9-17-15)5-6-14-10-20-12(2)18-14/h8-11H,3-4,7H2,1-2H3
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1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109194
PNG
(US8609852, 103)
Show SMILES CC1CCCN(C1)c1ncc(cn1)C#Cc1csc(C)[nH+]1
Show InChI InChI=1S/C16H18N4S/c1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15/h8-9,11-12H,3-4,7,10H2,1-2H3/p+1
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1.60 -50.2n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109116
PNG
(US8609852, 23)
Show SMILES CC1CCCN(C1)c1ncc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C16H18N4S/c1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15/h8-9,11-12H,3-4,7,10H2,1-2H3
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1.60 -50.2n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50156006
PNG
(2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propiony...)
Show SMILES COC(=O)C(NC(=O)C(NC(=O)[C@H](C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C35H50N4O8/c1-21(2)29(33(43)39-30(22(3)4)34(44)46-7)38-31(41)23(5)18-28(40)27(19-25-14-10-8-11-15-25)37-32(42)24(6)36-35(45)47-20-26-16-12-9-13-17-26/h8-17,21-24,27-30,40H,18-20H2,1-7H3,(H,36,45)(H,37,42)(H,38,41)(H,39,43)/t23-,24?,27?,28+,29?,30?/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50155988
PNG
((S)-4-{(S)-2-[(S)-2-((S)-4-{(S)-2-[(S)-2-((S)-2-Am...)
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(=O)C(O)CN[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
Show InChI InChI=1S/C42H65N9O15/c1-20(2)16-27(48-40(63)28(18-31(44)53)49-41(64)34(21(3)4)51-38(61)25(43)12-14-32(54)55)35(58)30(52)19-45-22(5)36(59)46-23(6)37(60)47-26(13-15-33(56)57)39(62)50-29(42(65)66)17-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,45,52H,12-19,43H2,1-6H3,(H2,44,53)(H,46,59)(H,47,60)(H,48,63)(H,49,64)(H,50,62)(H,51,61)(H,54,55)(H,56,57)(H,65,66)/t22-,23-,25-,26-,27-,28-,29-,30?,34-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50154997
PNG
(3-[3-Fluoro-5-(5-pyridin-2-yl-tetrazol-2-yl)-pheny...)
Show SMILES Cc1ccncc1-c1cc(F)cc(c1)-n1nnc(n1)-c1ccccn1
Show InChI InChI=1S/C18H13FN6/c1-12-5-7-20-11-16(12)13-8-14(19)10-15(9-13)25-23-18(22-24-25)17-4-2-3-6-21-17/h2-11H,1H3
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortica...


Bioorg Med Chem Lett 14: 5481-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.018
BindingDB Entry DOI: 10.7270/Q25M657V
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109096
PNG
(US8609852, 2)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1F
Show InChI InChI=1S/C17H11FN2S/c1-12-20-14(11-21-12)8-6-13-7-9-17(19-10-13)15-4-2-3-5-16(15)18/h2-5,7,9-11H,1H3
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109180
PNG
(US8609852, 89)
Show SMILES CCOc1ccccc1-c1ccc(c[nH+]1)C#Cc1csc(C)n1
Show InChI InChI=1S/C19H16N2OS/c1-3-22-19-7-5-4-6-17(19)18-11-9-15(12-20-18)8-10-16-13-23-14(2)21-16/h4-7,9,11-13H,3H2,1-2H3/p+1
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109173
PNG
(US8609852, 82)
Show SMILES CN(c1cccnc1)c1cncc(c1)C#Cc1csc(C)[nH+]1
Show InChI InChI=1S/C17H14N4S/c1-13-20-15(12-22-13)6-5-14-8-17(11-19-9-14)21(2)16-4-3-7-18-10-16/h3-4,7-12H,1-2H3/p+1
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109119
PNG
(US8609852, 26)
Show SMILES CC(C)Oc1ccc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C14H14N2OS/c1-10(2)17-14-7-5-12(8-15-14)4-6-13-9-18-11(3)16-13/h5,7-10H,1-3H3
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109137
PNG
(US8609852, 44)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)-c1ccccc1CO
Show InChI InChI=1S/C18H14N2OS/c1-13-20-16(12-22-13)8-6-14-7-9-18(19-10-14)17-5-3-2-4-15(17)11-21/h2-5,7,9-10,12,21H,11H2,1H3/p+1
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109166
PNG
(US8609852, 73)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)C1CC2CCC1C2 |THB:11:14:17.18:20|
Show InChI InChI=1S/C18H18N2S/c1-12-20-16(11-21-12)6-3-13-4-7-18(19-10-13)17-9-14-2-5-15(17)8-14/h4,7,10-11,14-15,17H,2,5,8-9H2,1H3/p+1
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109139
PNG
(US8609852, 46)
Show SMILES Cc1[nH+]c(cs1)C#Cc1ccc([nH+]c1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H11FN2S/c1-12-20-16(11-21-12)8-2-13-3-9-17(19-10-13)14-4-6-15(18)7-5-14/h3-7,9-11H,1H3/p+2
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109145
PNG
(US8609852, 52)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cccc(C)c1
Show InChI InChI=1S/C18H14N2S/c1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17/h3-5,7,9-12H,1-2H3
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2 -49.7n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149801
PNG
(2-Phenyl-5-(2-methylthiazol-4ylethynyl)pyridine | ...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C17H12N2S/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15/h2-6,8,10-12H,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149805
PNG
(2-(Pyridin-3-yl)-5-(2-methylthiazol-4ylethynyl)pyr...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109123
PNG
(US8609852, 30)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)C1CCCCC1
Show InChI InChI=1S/C17H18N2S/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15/h8,10-12,15H,2-6H2,1H3/p+1
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2.30 -49.3n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50156017
PNG
(((S)-1-{1-[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30-,31-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
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