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Compile Data Set for Download or QSAR

Found 6621 hits with Last Name = 'sham' 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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM194
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O |r|
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
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0.00500 -65.6n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM195
PNG
((5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-6-hydro...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(CC3CC3)C2=O)ccc1O |r|
Show InChI InChI=1S/C30H35N3O4/c1-37-29-17-25(14-15-27(29)34)19-32-26(16-22-8-4-2-5-9-22)28(35)21-31(18-23-10-6-3-7-11-23)33(30(32)36)20-24-12-13-24/h2-11,14-15,17,24,26,28,34-35H,12-13,16,18-21H2,1H3/t26-,28-/m1/s1
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0.0620 -59.2n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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0.0700 -58.9n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM193
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(3-methoxyp...)
Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3cccc(OC)c3)C2=O)c1 |r|
Show InChI InChI=1S/C34H37N3O4/c1-40-30-17-9-15-28(19-30)23-36-32(21-26-11-5-3-6-12-26)33(38)25-35(22-27-13-7-4-8-14-27)37(34(36)39)24-29-16-10-18-31(20-29)41-2/h3-20,32-33,38H,21-25H2,1-2H3/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM189
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis({[4-(hydrox...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C34H37N3O4/c38-24-30-15-11-28(12-16-30)21-36-32(19-26-7-3-1-4-8-26)33(40)23-35(20-27-9-5-2-6-10-27)37(34(36)41)22-29-13-17-31(25-39)18-14-29/h1-18,32-33,38-40H,19-25H2/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365592
PNG
(CHEMBL1957805)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3ccnn23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(18(22)14-16)7-9-24-10-12-25(13-11-24)20(27)19-3-1-2-17-6-8-23-26(17)19/h1-6,8,14H,7,9-13H2
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0.400n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11108
PNG
((2S)-1-{[(2S,5R)-5-{[(6-bromo-2H-1,3-benzodioxol-5...)
Show SMILES Brc1cc2OCOc2cc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-13-6-16-17(26-10-25-16)7-15(13)24-9-11-3-4-14(21-11)18(23)22-5-1-2-12(22)8-20/h6-7,11-12,14,21H,1-5,9-10H2/t11-,12+,14+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11103
PNG
(2-cyanopyrrolidine 21aj | 5-chloro-6-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1cnc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C17H19ClN4O4/c18-13-6-10(17(24)25)8-20-15(13)26-9-11-3-4-14(21-11)16(23)22-5-1-2-12(22)7-19/h6,8,11-12,14,21H,1-5,9H2,(H,24,25)/t11-,12+,14+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324540
PNG
(CHEMBL1215661 | Pruvanserin)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3c(c[nH]c23)C#N)cc1
Show InChI InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
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0.480n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM190
PNG
((5R,6R)-2,4-Bis[4-(hydroxymethyl)benzyl]-1-(3-fura...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccoc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C32H35N3O5/c36-21-27-10-6-25(7-11-27)18-34-30(16-24-4-2-1-3-5-24)31(38)20-33(17-29-14-15-40-23-29)35(32(34)39)19-26-8-12-28(22-37)13-9-26/h1-15,23,30-31,36-38H,16-22H2/t30-,31-/m1/s1
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0.490 -54.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324541
PNG
(1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyp...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C |(4.32,-10.34,;4.33,-11.88,;3,-12.66,;1.65,-11.89,;.32,-12.66,;.33,-14.2,;-1,-14.97,;-2.33,-14.2,;-2.34,-12.66,;-3.67,-14.97,;-5,-14.21,;-6.34,-14.98,;-7.67,-14.21,;-7.67,-12.66,;-9.01,-11.89,;-6.34,-11.89,;-5.01,-12.66,;-3.68,-11.88,;1.67,-14.97,;3,-14.2,;4.33,-14.97,;4.09,-16.48,;2.72,-17.18,;5.46,-17.18,;6.55,-16.08,;5.84,-14.71,;6.54,-13.34,)|
Show InChI InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
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0.510n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11087
PNG
((2S)-1-{[(2S,5R)-5-(2-chloro-4-cyanophenoxymethyl)...)
Show SMILES Clc1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C#N |r|
Show InChI InChI=1S/C18H19ClN4O2/c19-15-8-12(9-20)3-6-17(15)25-11-13-4-5-16(22-13)18(24)23-7-1-2-14(23)10-21/h3,6,8,13-14,16,22H,1-2,4-5,7,11H2/t13-,14+,16+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319419
PNG
(CHEMBL1086075 | N-[3-(4-Chloro-2-methyl-2H-pyrazol...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCN1CCOCC1 |(-5.98,-34.34,;-5.66,-35.84,;-6.69,-36.99,;-5.92,-38.32,;-4.41,-38,;-3.26,-39.03,;-4.25,-36.47,;-2.92,-35.7,;-1.59,-36.48,;-.25,-35.7,;1.09,-36.47,;2.42,-35.7,;2.42,-34.16,;3.75,-36.47,;3.75,-38,;5.08,-38.77,;6.41,-38,;6.41,-36.45,;7.74,-35.67,;5.07,-35.69,;-.26,-34.15,;-1.59,-33.39,;-2.92,-34.16,;-4.25,-33.39,;-4.25,-31.85,;-5.59,-31.08,;-5.59,-29.54,;-4.25,-28.77,;-4.25,-27.24,;-5.58,-26.46,;-6.92,-27.23,;-6.92,-28.77,)|
Show InChI InChI=1S/C23H24ClFN4O3/c1-28-22(20(24)15-26-28)19-14-18(27-23(30)16-3-2-4-17(25)13-16)5-6-21(19)32-12-9-29-7-10-31-11-8-29/h2-6,13-15H,7-12H2,1H3,(H,27,30)
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319414
PNG
(CHEMBL1085155 | [3-(2-Methyl-2H-pyrazol-3-yl)-4-(2...)
Show SMILES Cn1nccc1-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1OCCN1CCCC1
Show InChI InChI=1S/C24H25F3N4O2/c1-30-21(9-10-28-30)20-16-19(7-8-22(20)33-14-13-31-11-2-3-12-31)29-23(32)17-5-4-6-18(15-17)24(25,26)27/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32)
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365589
PNG
(CHEMBL1957802)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nn3ccccc3c2Cl)c(F)c1
Show InChI InChI=1S/C20H19ClF2N4O/c21-18-17-3-1-2-7-27(17)24-19(18)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11110
PNG
((2S)-1-{[(2S,5R)-5-(2,4-dichloro-5-nitrophenoxymet...)
Show SMILES [O-][N+](=O)c1cc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)cc1Cl |r|
Show InChI InChI=1S/C17H18Cl2N4O4/c18-12-6-13(19)16(7-15(12)23(25)26)27-9-10-3-4-14(21-10)17(24)22-5-1-2-11(22)8-20/h6-7,10-11,14,21H,1-5,9H2/t10-,11+,14+/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11112
PNG
(2-cyanopyrrolidine 21as | N-(4-chloro-3-{[(2R,5S)-...)
Show SMILES Clc1ccc(NC(=O)c2ccn[nH]2)cc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C21H23ClN6O3/c22-16-5-3-13(26-20(29)17-7-8-24-27-17)10-19(16)31-12-14-4-6-18(25-14)21(30)28-9-1-2-15(28)11-23/h3,5,7-8,10,14-15,18,25H,1-2,4,6,9,12H2,(H,24,27)(H,26,29)/t14-,15+,18+/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11101
PNG
(2-cyanopyrrolidine 21ah | 3-bromo-4-{[(2R,5S)-5-{[...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Br)c1 |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-14-8-11(18(24)25)3-6-16(14)26-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11104
PNG
(2-cyanopyrrolidine 21ak | 6-chloro-5-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1cnc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C17H19ClN4O4/c18-15-14(6-10(8-20-15)17(24)25)26-9-11-3-4-13(21-11)16(23)22-5-1-2-12(22)7-19/h6,8,11-13,21H,1-5,9H2,(H,24,25)/t11-,12+,13+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11107
PNG
((2S)-1-{[(2S,5R)-5-(2-bromo-4-methanesulfonylpheno...)
Show SMILES CS(=O)(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Br)c1 |r|
Show InChI InChI=1S/C18H22BrN3O4S/c1-27(24,25)14-5-7-17(15(19)9-14)26-11-12-4-6-16(21-12)18(23)22-8-2-3-13(22)10-20/h5,7,9,12-13,16,21H,2-4,6,8,11H2,1H3/t12-,13+,16+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319421
PNG
(CHEMBL1086317 | N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-...)
Show SMILES Cn1nccc1-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C24H25F3N4O3/c1-30-21(7-8-28-30)20-16-19(5-6-22(20)34-14-11-31-9-12-33-13-10-31)29-23(32)17-3-2-4-18(15-17)24(25,26)27/h2-8,15-16H,9-14H2,1H3,(H,29,32)
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0.700n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50099842
PNG
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)
Show SMILES CC(C)[C@H](N1CCC(=O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11090
PNG
((2S)-1-{[(2S,5R)-5-{[(2-chloropyridin-3-yl)oxy]met...)
Show SMILES Clc1ncccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H19ClN4O2/c17-15-14(4-1-7-19-15)23-10-11-5-6-13(20-11)16(22)21-8-2-3-12(21)9-18/h1,4,7,11-13,20H,2-3,5-6,8,10H2/t11-,12+,13+/m1/s1
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0.720n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11111
PNG
(2-cyanopyrrolidine 21ar | N-(3-bromo-4-{[(2R,5S)-5...)
Show SMILES Brc1cc(NS(=O)(=O)c2ccccc2)ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C23H25BrN4O4S/c24-20-13-16(27-33(30,31)19-6-2-1-3-7-19)9-11-22(20)32-15-17-8-10-21(26-17)23(29)28-12-4-5-18(28)14-25/h1-3,6-7,9,11,13,17-18,21,26-27H,4-5,8,10,12,15H2/t17-,18+,21+/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365586
PNG
(CHEMBL1957801)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nn3ccccc3c2Br)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-18-17-3-1-2-7-27(17)24-19(18)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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0.800n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11100
PNG
(2-cyanopyrrolidine 21ag | 4-chloro-3-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1ccc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C18H20ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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0.820n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11085
PNG
((2S)-1-{[(2S,5R)-5-(2-chlorophenoxymethyl)pyrrolid...)
Show SMILES Clc1ccccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H20ClN3O2/c18-14-5-1-2-6-16(14)23-11-12-7-8-15(20-12)17(22)21-9-3-4-13(21)10-19/h1-2,5-6,12-13,15,20H,3-4,7-9,11H2/t12-,13+,15+/m1/s1
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0.850n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11098
PNG
(2-cyanopyrrolidine 21ae | 3-chloro-4-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H20ClN3O4/c19-14-8-11(18(24)25)3-6-16(14)26-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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0.930n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11102
PNG
(2-cyanopyrrolidine 21ai | 4-bromo-3-{[(2R,5S)-5-{[...)
Show SMILES OC(=O)c1ccc(Br)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15956
PNG
(Aminopyridine-Based Inhibitor 18b | N-(4-Amino-5-c...)
Show SMILES COc1cc(c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1)S(C)(=O)=O
Show InChI InChI=1S/C20H24N4O6S/c1-11(2)30-20-13(10-21)14(22)8-18(24-20)23-19(25)7-12-6-16(29-4)17(31(5,26)27)9-15(12)28-3/h6,8-9,11H,7H2,1-5H3,(H3,22,23,24,25)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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1 -50.9n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12648
PNG
((2S,5R)-5-Ethynyl-1-{N-(4-methyl-1-(4-carboxy-pyri...)
Show SMILES CC1(CCN(CC1)c1cc(ccn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r|
Show InChI InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324551
PNG
((4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(2,4-difl...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11105
PNG
(2-cyanopyrrolidine 21al | 5-carboxy-2-chloro-3-{[(...)
Show SMILES OC(=O)c1cc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)[n+]([O-])c1 |r|
Show InChI InChI=1S/C17H19ClN4O5/c18-15-14(6-10(17(24)25)8-22(15)26)27-9-11-3-4-13(20-11)16(23)21-5-1-2-12(21)7-19/h6,8,11-13,20H,1-5,9H2,(H,24,25)/t11-,12+,13+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324551
PNG
((4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(2,4-difl...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50099843
PNG
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)
Show SMILES CC(C)[C@H](N1CCC(O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29-,30-,31-,32?,34-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12647
PNG
((2S,5R)-5-ethynyl-1-(N-(4-methyl-1-(5-carboxy-pyri...)
Show SMILES CC1(CCN(CC1)c1ccc(cn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r|
Show InChI InChI=1S/C21H25N5O3/c1-3-16-5-6-17(12-22)26(16)19(27)14-24-21(2)8-10-25(11-9-21)18-7-4-15(13-23-18)20(28)29/h1,4,7,13,16-17,24H,5-6,8-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12656
PNG
(((4R,5S)-5-Amino-4-(2,4,5-trifluorophenyl)cyclohex...)
Show SMILES [NH3+][C@H]1CC(=CC[C@@H]1c1cc(F)c(F)cc1F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F |r,c:3|
Show InChI InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/t10-,15+/m1/s1
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1.30 -50.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


J Med Chem 49: 6439-42 (2006)


Article DOI: 10.1021/jm060955d
BindingDB Entry DOI: 10.7270/Q2G73BXR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11106
PNG
((2S)-1-{[(2S,5R)-5-(2-chloro-4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H22ClN3O4S/c1-27(24,25)14-5-7-17(15(19)9-14)26-11-12-4-6-16(21-12)18(23)22-8-2-3-13(22)10-20/h5,7,9,12-13,16,21H,2-4,6,8,11H2,1H3/t12-,13+,16+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365595
PNG
(CHEMBL1957812)
Show SMILES Nc1cccc2nc(cn12)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C20H21F2N5O/c21-15-5-4-14(16(22)12-15)6-7-25-8-10-26(11-9-25)20(28)17-13-27-18(23)2-1-3-19(27)24-17/h1-5,12-13H,6-11,23H2
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1.40n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365590
PNG
(CHEMBL1957818)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3cc(Cl)nc23)c(F)c1
Show InChI InChI=1S/C20H19ClF2N4O/c21-18-13-27-6-1-2-16(19(27)24-18)20(28)26-10-8-25(9-11-26)7-5-14-3-4-15(22)12-17(14)23/h1-4,6,12-13H,5,7-11H2
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1.5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11109
PNG
(2-cyanopyrrolidine 21ap | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c2ccccc12 |r|
Show InChI InChI=1S/C22H23N3O4/c23-12-15-4-3-11-25(15)21(26)19-9-7-14(24-19)13-29-20-10-8-18(22(27)28)16-5-1-2-6-17(16)20/h1-2,5-6,8,10,14-15,19,24H,3-4,7,9,11,13H2,(H,27,28)/t14-,15+,19+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11099
PNG
(2-cyanopyrrolidine 21af | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES COc1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O |r|
Show InChI InChI=1S/C19H23N3O5/c1-26-17-9-12(19(24)25)4-7-16(17)27-11-13-5-6-15(21-13)18(23)22-8-2-3-14(22)10-20/h4,7,9,13-15,21H,2-3,5-6,8,11H2,1H3,(H,24,25)/t13-,14+,15+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11088
PNG
((2S)-1-{[(2S,5R)-5-(2,4-dichlorophenoxymethyl)pyrr...)
Show SMILES Clc1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C17H19Cl2N3O2/c18-11-3-6-16(14(19)8-11)24-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2/t12-,13+,15+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM15523
PNG
((3R, 4R)-1-(6-(3, 3-Difluoropyrrolidin-1-yl)pyrimi...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C19H20F5N5/c20-13-6-15(22)14(21)5-12(13)11-1-3-28(8-16(11)25)17-7-18(27-10-26-17)29-4-2-19(23,24)9-29/h5-7,10-11,16H,1-4,8-9,25H2/t11-,16+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365585
PNG
(CHEMBL1957816)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3ccnc23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-4-3-15(18(22)14-16)5-8-24-10-12-26(13-11-24)20(27)17-2-1-7-25-9-6-23-19(17)25/h1-4,6-7,9,14H,5,8,10-13H2
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1.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365579
PNG
(CHEMBL1957814)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cnc3ccccn23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(17(22)13-16)6-8-24-9-11-25(12-10-24)20(27)18-14-23-19-3-1-2-7-26(18)19/h1-5,7,13-14H,6,8-12H2
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1.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365581
PNG
(CHEMBL1957817)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3cc(Br)nc23)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-18-13-27-6-1-2-16(19(27)24-18)20(28)26-10-8-25(9-11-26)7-5-14-3-4-15(22)12-17(14)23/h1-4,6,12-13H,5,7-11H2
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1.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319432
PNG
(CHEMBL1082474 | N-{4-[2-(2-Hydroxyethylamino)ethox...)
Show SMILES COc1cccc(c1)C(=O)Nc1ccc(OCCNCCO)c(c1)-c1ccnn1C
Show InChI InChI=1S/C22H26N4O4/c1-26-20(8-9-24-26)19-15-17(6-7-21(19)30-13-11-23-10-12-27)25-22(28)16-4-3-5-18(14-16)29-2/h3-9,14-15,23,27H,10-13H2,1-2H3,(H,25,28)
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1.80n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
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