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Compile Data Set for Download or QSAR

Found 794 hits with Last Name = 'inglese' and Initial = 'j'   
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
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184539
PNG
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethyl)phenyl)-1...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H39F3N6O2/c1-5-7-9-23-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-23)38-18-25(34-19-38)21-10-12-22(13-11-21)29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184530
PNG
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethoxy)phenyl)-...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H39F3N6O3/c1-5-7-9-22-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-22)38-18-25(34-19-38)21-10-12-23(13-11-21)41-29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1
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17n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18428
PNG
(Aminoquinoline compound, 1 | N-[4-methyl-2-(morpho...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N1CCOCC1
Show InChI InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)
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21 -43.2 31n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184531
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)
Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1
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25n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184518
PNG
((2S)-2-(6-butyl-2-(4-(4-chlorophenyl)-1H-imidazol-...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H39ClN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1
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27n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184527
PNG
((2S)-2-(6-butyl-2-(4-(4-hydroxyphenyl)-1H-imidazol...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(O)cc1
Show InChI InChI=1S/C28H40N6O3/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-37-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(35)13-11-21/h10-13,17-20,24,35H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1
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32n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184540
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)
Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C28H37F3N6O3/c1-5-9-21-16-25(35-23(14-19(3)4)26(38)32-12-8-13-39-6-2)36-27(34-21)37-17-24(33-18-37)20-10-7-11-22(15-20)40-28(29,30)31/h7,10-11,15-19,23H,5-6,8-9,12-14H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1
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35n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184536
PNG
((2S)-2-(6-butyl-2-(4-(4-fluorophenyl)-1H-imidazol-...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H39FN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1
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37n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184535
PNG
((2S)-2-(6-butyl-2-(4-p-tolyl-1H-imidazol-1-yl)pyri...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(C)cc1
Show InChI InChI=1S/C29H42N6O2/c1-6-8-10-24-18-27(33-25(17-21(3)4)28(36)30-15-9-16-37-7-2)34-29(32-24)35-19-26(31-20-35)23-13-11-22(5)12-14-23/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1
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40n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184521
PNG
((2S)-2-(6-butyl-2-(4-(4-methoxyphenyl)-1H-imidazol...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C29H42N6O3/c1-6-8-10-23-18-27(33-25(17-21(3)4)28(36)30-15-9-16-38-7-2)34-29(32-23)35-19-26(31-20-35)22-11-13-24(37-5)14-12-22/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1
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42n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184523
PNG
((2S)-2-(6-butyl-2-(4-(4-cyanophenyl)-1H-imidazol-1...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C29H39N7O2/c1-5-7-9-24-17-27(34-25(16-21(3)4)28(37)31-14-8-15-38-6-2)35-29(33-24)36-19-26(32-20-36)23-12-10-22(18-30)11-13-23/h10-13,17,19-21,25H,5-9,14-16H2,1-4H3,(H,31,37)(H,33,34,35)/t25-/m0/s1
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43n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184517
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-methyl-2-(4-...)
Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1
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44n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184537
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)
Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C28H37F3N6O3/c1-5-10-20-16-25(35-22(15-19(3)4)26(38)32-13-9-14-39-6-2)36-27(34-20)37-17-23(33-18-37)21-11-7-8-12-24(21)40-28(29,30)31/h7-8,11-12,16-19,22H,5-6,9-10,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t22-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18438
PNG
(4-benzenesulfonamido-N-(5-ethyl-1,3,4-thiadiazol-2...)
Show SMILES CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
Show InChI InChI=1S/C17H16N4O3S2/c1-2-15-19-20-17(25-15)18-16(22)12-8-10-13(11-9-12)21-26(23,24)14-6-4-3-5-7-14/h3-11,21H,2H2,1H3,(H,18,20,22)
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52 -41.0 103n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18431
PNG
(Aminoquinoline compound, 16 | N-[4-methyl-2-(morph...)
Show SMILES CCCC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCOCC1 |(-16.03,6.94,;-14.69,6.17,;-13.36,6.94,;-12.03,6.17,;-10.69,6.94,;-9.36,6.17,;-9.36,4.63,;-10.69,3.86,;-12.03,4.63,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C24H33N3O2/c1-3-4-18-5-7-19(8-6-18)24(28)25-20-9-10-22-21(16-20)17(2)15-23(26-22)27-11-13-29-14-12-27/h9-10,15-16,18-19H,3-8,11-14H2,1-2H3,(H,25,28)
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55 -40.9 133n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18430
PNG
(4-methyl-N-[4-methyl-2-(morpholin-4-yl)quinolin-6-...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCOCC1 |(-13.36,6.94,;-12.03,6.17,;-10.69,6.94,;-9.36,6.17,;-9.36,4.63,;-10.69,3.86,;-12.03,4.63,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C22H29N3O2/c1-15-3-5-17(6-4-15)22(26)23-18-7-8-20-19(14-18)16(2)13-21(24-20)25-9-11-27-12-10-25/h7-8,13-15,17H,3-6,9-12H2,1-2H3,(H,23,26)
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56 -40.8 63n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184516
PNG
((2S)-N-(3-ethoxypropyl)-2-(6-ethyl-2-(4-(4-(triflu...)
Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C27H35F3N6O3/c1-5-20-15-24(34-22(14-18(3)4)25(37)31-12-7-13-38-6-2)35-26(33-20)36-16-23(32-17-36)19-8-10-21(11-9-19)39-27(28,29)30/h8-11,15-18,22H,5-7,12-14H2,1-4H3,(H,31,37)(H,33,34,35)/t22-/m0/s1
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57n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184524
PNG
((2S)-2-(2-(1H-imidazol-1-yl)-6-(octylthio)pyrimidi...)
Show SMILES CCCCCCCCSc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1
Show InChI InChI=1S/C26H44N6O2S/c1-5-7-8-9-10-11-17-35-24-19-23(30-26(31-24)32-15-14-27-20-32)29-22(18-21(3)4)25(33)28-13-12-16-34-6-2/h14-15,19-22H,5-13,16-18H2,1-4H3,(H,28,33)(H,29,30,31)/t22-/m0/s1
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60n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184532
PNG
((2S)-2-(6-butyl-2-(4-tert-butyl-1H-imidazol-1-yl)p...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)C(C)(C)C
Show InChI InChI=1S/C26H44N6O2/c1-8-10-12-20-16-23(31-25(29-20)32-17-22(28-18-32)26(5,6)7)30-21(15-19(3)4)24(33)27-13-11-14-34-9-2/h16-19,21H,8-15H2,1-7H3,(H,27,33)(H,29,30,31)/t21-/m0/s1
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85n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184541
PNG
((2S)-2-(6-butyl-2-(4-methyl-1H-imidazol-1-yl)pyrim...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(C)c1
Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-14-21(28-23(26-19)29-15-18(5)25-16-29)27-20(13-17(3)4)22(30)24-11-9-12-31-7-2/h14-17,20H,6-13H2,1-5H3,(H,24,30)(H,26,27,28)/t20-/m0/s1
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90n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184542
PNG
((2S)-2-(6-butyl-2-(4-phenyl-1H-imidazol-1-yl)pyrim...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1
Show InChI InChI=1S/C28H40N6O2/c1-5-7-14-23-18-26(32-24(17-21(3)4)27(35)29-15-11-16-36-6-2)33-28(31-23)34-19-25(30-20-34)22-12-9-8-10-13-22/h8-10,12-13,18-21,24H,5-7,11,14-17H2,1-4H3,(H,29,35)(H,31,32,33)/t24-/m0/s1
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100n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50367875
PNG
(CHEMBL607957)
Show SMILES Nc1nc2ccc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C30H35N6O15PS/c31-30-33-18-6-1-14(9-17(18)27(44)35-30)10-36(16-4-2-15(3-5-16)26(43)32-19(29(45)46)7-8-23(39)40)22(38)13-53-12-21(37)34-28-25(42)24(41)20(51-28)11-50-52(47,48)49/h1-6,9,19-20,24-25,28,41-42H,7-8,10-13H2,(H,32,43)(H,34,37)(H,39,40)(H,45,46)(H2,47,48,49)(H3,31,33,35,44)/t19-,20-,24-,25-,28?/m1/s1
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>100n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition constant against GAR TFase in mice


J Med Chem 32: 937-40 (1989)


BindingDB Entry DOI: 10.7270/Q2RX9CN7
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18439
PNG
(N-(5-methyl-1,2-oxazol-3-yl)-4-[(4-methylbenzene)s...)
Show SMILES Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)no1
Show InChI InChI=1S/C18H17N3O4S/c1-12-3-9-16(10-4-12)26(23,24)21-15-7-5-14(6-8-15)18(22)19-17-11-13(2)25-20-17/h3-11,21H,1-2H3,(H,19,20,22)
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102 -39.4 168n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18433
PNG
(4-methyl-N-[4-methyl-2-(4-methylpiperidin-1-yl)qui...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCC(C)CC1 |(-13.5,6.68,;-12.12,6,;-10.84,6.85,;-9.46,6.17,;-9.36,4.63,;-10.64,3.78,;-12.02,4.46,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;5.31,-.76,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C24H33N3O/c1-16-4-6-19(7-5-16)24(28)25-20-8-9-22-21(15-20)18(3)14-23(26-22)27-12-10-17(2)11-13-27/h8-9,14-17,19H,4-7,10-13H2,1-3H3,(H,25,28)
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120 -39.0 268n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184519
PNG
((2S)-2-(2-(1H-imidazol-1-yl)-6-octylpyrimidin-4-yl...)
Show SMILES CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1
Show InChI InChI=1S/C26H44N6O2/c1-5-7-8-9-10-11-13-22-19-24(31-26(29-22)32-16-15-27-20-32)30-23(18-21(3)4)25(33)28-14-12-17-34-6-2/h15-16,19-21,23H,5-14,17-18H2,1-4H3,(H,28,33)(H,29,30,31)/t23-/m0/s1
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120n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18432
PNG
(Aminoquinoline compound, 17 | N-[4-methyl-2-(morph...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CC3)cc12)N1CCOCC1
Show InChI InChI=1S/C18H21N3O2/c1-12-10-17(21-6-8-23-9-7-21)20-16-5-4-14(11-15(12)16)19-18(22)13-2-3-13/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,19,22)
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121 -39.0 183n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184526
PNG
((2S)-2-(6-butyl-2-(4-(4-nitrophenyl)-1H-imidazol-1...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C28H39N7O4/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-39-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(13-11-21)35(37)38/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1
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160n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303409
PNG
(4-amino-6-(diphenylamino)-1,3,5-triazine-2-carboni...)
Show SMILES Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)C#N
Show InChI InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)
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180n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18434
PNG
(4-methyl-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCCCC1 |(-13.5,6.68,;-12.12,6,;-10.84,6.85,;-9.46,6.17,;-9.36,4.63,;-10.64,3.78,;-12.02,4.46,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C23H31N3O/c1-16-6-8-18(9-7-16)23(27)24-19-10-11-21-20(15-19)17(2)14-22(25-21)26-12-4-3-5-13-26/h10-11,14-16,18H,3-9,12-13H2,1-2H3,(H,24,27)
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184 -37.9 452n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184529
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(2-(4-(4-(trifl...)
Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1ccnc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H31F3N6O3/c1-4-36-13-5-11-29-23(35)20(14-17(2)3)32-22-10-12-30-24(33-22)34-15-21(31-16-34)18-6-8-19(9-7-18)37-25(26,27)28/h6-10,12,15-17,20H,4-5,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33)/t20-/m0/s1
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200n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184538
PNG
((2S)-N-(3-ethoxypropyl)-2-(6-hexyl-2-(1H-imidazol-...)
Show SMILES CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1
Show InChI InChI=1S/C24H40N6O2/c1-5-7-8-9-11-20-17-22(29-24(27-20)30-14-13-25-18-30)28-21(16-19(3)4)23(31)26-12-10-15-32-6-2/h13-14,17-19,21H,5-12,15-16H2,1-4H3,(H,26,31)(H,27,28,29)/t21-/m0/s1
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290n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18447
PNG
(2-({4-[(5-chloro-2-methoxyphenyl)amino]-6-(pyrroli...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(NCCO)nc(n1)N1CCCC1
Show InChI InChI=1S/C16H21ClN6O2/c1-25-13-5-4-11(17)10-12(13)19-15-20-14(18-6-9-24)21-16(22-15)23-7-2-3-8-23/h4-5,10,24H,2-3,6-9H2,1H3,(H2,18,19,20,21,22)
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320 -36.6 430n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18435
PNG
(Aminoquinoline compound, 20 | N-[2-(diethylamino)-...)
Show SMILES CCN(CC)c1cc(C)c2cc(NC(=O)C3CCC(C)CC3)ccc2n1 |(2.64,-.76,;1.31,.01,;1.31,1.55,;2.64,2.32,;3.98,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;-5.36,3.86,;-6.69,4.63,;-8.03,3.86,;-8.03,2.32,;-9.36,4.63,;-9.46,6.17,;-10.84,6.85,;-12.12,6,;-13.5,6.68,;-12.02,4.46,;-10.64,3.78,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,)|
Show InChI InChI=1S/C22H31N3O/c1-5-25(6-2)21-13-16(4)19-14-18(11-12-20(19)24-21)23-22(26)17-9-7-15(3)8-10-17/h11-15,17H,5-10H2,1-4H3,(H,23,26)
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514 -35.4 1.06E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18443
PNG
(4-[(4-chlorobenzene)sulfonamido]-N-(1,3-thiazol-2-...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H12ClN3O3S2/c17-12-3-7-14(8-4-12)25(22,23)20-13-5-1-11(2-6-13)15(21)19-16-18-9-10-24-16/h1-10,20H,(H,18,19,21)
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556 -35.2 1.29E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184528
PNG
((2S)-2-(2-(4-(4-aminophenyl)-1H-imidazol-1-yl)-6-b...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(N)cc1
Show InChI InChI=1S/C28H41N7O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16,29H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1
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600n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184525
PNG
((2S)-2-(6-butyl-2-(pyridin-3-yl)pyrimidin-4-ylamin...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1cccnc1
Show InChI InChI=1S/C24H37N5O2/c1-5-7-11-20-16-22(29-23(27-20)19-10-8-12-25-17-19)28-21(15-18(3)4)24(30)26-13-9-14-31-6-2/h8,10,12,16-18,21H,5-7,9,11,13-15H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1
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750n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18436
PNG
(4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazi...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCN(CC1)c1ncccn1 |(-13.5,6.68,;-12.12,6,;-10.84,6.85,;-9.46,6.17,;-9.36,4.63,;-10.64,3.78,;-12.02,4.46,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;2.66,2.3,;3.98,1.5,;3.95,-.04,;2.6,-.78,;1.28,.01,;5.27,-.84,;6.57,-.02,;7.93,-.75,;7.98,-2.29,;6.67,-3.1,;5.32,-2.37,)|
Show InChI InChI=1S/C26H32N6O/c1-18-4-6-20(7-5-18)25(33)29-21-8-9-23-22(17-21)19(2)16-24(30-23)31-12-14-32(15-13-31)26-27-10-3-11-28-26/h3,8-11,16-18,20H,4-7,12-15H2,1-2H3,(H,29,33)
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975 -33.8 2.45E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184533
PNG
((2S)-2-(6-butyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1
Show InChI InChI=1S/C22H36N6O2/c1-5-7-9-18-15-20(27-22(25-18)28-12-11-23-16-28)26-19(14-17(3)4)21(29)24-10-8-13-30-6-2/h11-12,15-17,19H,5-10,13-14H2,1-4H3,(H,24,29)(H,25,26,27)/t19-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18448
PNG
(2-({4-[(3-methylphenyl)amino]-6-(pyrrolidin-1-yl)-...)
Show SMILES Cc1cccc(Nc2nc(NCCO)nc(n2)N2CCCC2)c1
Show InChI InChI=1S/C16H22N6O/c1-12-5-4-6-13(11-12)18-15-19-14(17-7-10-23)20-16(21-15)22-8-2-3-9-22/h4-6,11,23H,2-3,7-10H2,1H3,(H2,17,18,19,20,21)
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2.78E+3 -31.3 4.31E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18449
PNG
(2-({4-[(4-chlorophenyl)amino]-6-(pyrrolidin-1-yl)-...)
Show SMILES OCCNc1nc(Nc2ccc(Cl)cc2)nc(n1)N1CCCC1
Show InChI InChI=1S/C15H19ClN6O/c16-11-3-5-12(6-4-11)18-14-19-13(17-7-10-23)20-15(21-14)22-8-1-2-9-22/h3-6,23H,1-2,7-10H2,(H2,17,18,19,20,21)
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4.23E+3 -30.3 7.73E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184515
PNG
((S)-2-(6-butyl-2-(pyridin-4-yl)pyrimidin-4-ylamino...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1ccncc1
Show InChI InChI=1S/C24H37N5O2/c1-5-7-9-20-17-22(29-23(27-20)19-10-13-25-14-11-19)28-21(16-18(3)4)24(30)26-12-8-15-31-6-2/h10-11,13-14,17-18,21H,5-9,12,15-16H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184534
PNG
((2S)-2-(6-tert-butyl-2-(1H-imidazol-1-yl)pyrimidin...)
Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(nc(n1)-n1ccnc1)C(C)(C)C
Show InChI InChI=1S/C22H36N6O2/c1-7-30-12-8-9-24-20(29)17(13-16(2)3)25-19-14-18(22(4,5)6)26-21(27-19)28-11-10-23-15-28/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,24,29)(H,25,26,27)/t17-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18440
PNG
(4-benzenesulfonamido-N-butylbenzamide | Sulfonamid...)
Show SMILES CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H20N2O3S/c1-2-3-13-18-17(20)14-9-11-15(12-10-14)19-23(21,22)16-7-5-4-6-8-16/h4-12,19H,2-3,13H2,1H3,(H,18,20)
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7.15E+3 -29.0 2.46E+4n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18441
PNG
(4-[benzene(methyl)sulfonamido]-N-(5-ethyl-1,3,4-th...)
Show SMILES CCc1nnc(NC(=O)c2ccc(cc2)N(C)S(=O)(=O)c2ccccc2)s1
Show InChI InChI=1S/C18H18N4O3S2/c1-3-16-20-21-18(26-16)19-17(23)13-9-11-14(12-10-13)22(2)27(24,25)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,19,21,23)
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8.44E+3 -28.6 2.96E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184520
PNG
((2S)-2-(6-butyl-2-(1H-1,2,4-triazol-1-yl)pyrimidin...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cncn1
Show InChI InChI=1S/C21H35N7O2/c1-5-7-9-17-13-19(27-21(25-17)28-15-22-14-24-28)26-18(12-16(3)4)20(29)23-10-8-11-30-6-2/h13-16,18H,5-12H2,1-4H3,(H,23,29)(H,25,26,27)/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184522
PNG
((2S)-2-(6-butyl-2-(2-methyl-1H-imidazol-1-yl)pyrim...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1C
Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-16-21(28-23(26-19)29-13-12-24-18(29)5)27-20(15-17(3)4)22(30)25-11-9-14-31-7-2/h12-13,16-17,20H,6-11,14-15H2,1-5H3,(H,25,30)(H,26,27,28)/t20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18445
PNG
(4-benzenesulfonamido-N-phenylbenzamide | Sulfonami...)
Show SMILES O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H16N2O3S/c22-19(20-16-7-3-1-4-8-16)15-11-13-17(14-12-15)21-25(23,24)18-9-5-2-6-10-18/h1-14,21H,(H,20,22)
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1.34E+4 -27.4 6.46E+3n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18442
PNG
(4-[benzene(methyl)sulfonamido]-N-(5-methyl-1,2-oxa...)
Show SMILES CN(c1ccc(cc1)C(=O)Nc1cc(C)on1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H17N3O4S/c1-13-12-17(20-25-13)19-18(22)14-8-10-15(11-9-14)21(2)26(23,24)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,19,20,22)
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1.92E+4 -26.6 2.52E+4n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18444
PNG
(4-[benzene(methyl)sulfonamido]-N-(1,3-thiazol-2-yl...)
Show SMILES CN(c1ccc(cc1)C(=O)Nc1nccs1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H15N3O3S2/c1-20(25(22,23)15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(21)19-17-18-11-12-24-17/h2-12H,1H3,(H,18,19,21)
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2.34E+4 -26.1 3.44E+4n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18446
PNG
(4-benzenesulfonamido-N-benzylbenzamide | Sulfonami...)
Show SMILES O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C20H18N2O3S/c23-20(21-15-16-7-3-1-4-8-16)17-11-13-18(14-12-17)22-26(24,25)19-9-5-2-6-10-19/h1-14,22H,15H2,(H,21,23)
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5.06E+4 -24.2>1.00E+5n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
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