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Compile Data Set for Download or QSAR

Found 374 hits with Last Name = 'maeda' and Initial = 'dy'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000069
PNG
(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
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2.20n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against sigma 1 opioid receptor using 3[H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 10: 17-8 (2000)


BindingDB Entry DOI: 10.7270/Q28051VM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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3.10n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against sigma 1 opioid receptor using 3[H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 10: 17-8 (2000)


BindingDB Entry DOI: 10.7270/Q28051VM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109385
PNG
(4-Methyl-1-(3-phenyl-propyl)-piperidine | CHEMBL35...)
Show SMILES CC1CCN(CCCc2ccccc2)CC1
Show InChI InChI=1S/C15H23N/c1-14-9-12-16(13-10-14)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3
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3.40n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109384
PNG
(3-Methyl-1-phenethyl-piperidine | CHEMBL144552)
Show SMILES CC1CCCN(CCc2ccccc2)C1
Show InChI InChI=1S/C14H21N/c1-13-6-5-10-15(12-13)11-9-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3
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4.20n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50084012
PNG
((3,4-Dichloro-phenyl)-acetic acid 2-pyrrolidin-1-y...)
Show SMILES Clc1ccc(CC(=O)OCCN2CCCC2)cc1Cl
Show InChI InChI=1S/C14H17Cl2NO2/c15-12-4-3-11(9-13(12)16)10-14(18)19-8-7-17-5-1-2-6-17/h3-4,9H,1-2,5-8,10H2
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4.90n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against sigma 1 opioid receptor using 3[H]-(+)-pentazocine as radioligand


Bioorg Med Chem Lett 10: 17-8 (2000)


BindingDB Entry DOI: 10.7270/Q28051VM
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109387
PNG
(3-Methyl-1-(3-phenyl-propyl)-piperidine | CHEMBL14...)
Show SMILES CC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C15H23N/c1-14-7-5-11-16(13-14)12-6-10-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3
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5.30n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109386
PNG
(2-Phenethyl-1,2,3,4-tetrahydro-isoquinoline | CHEM...)
Show SMILES C(Cc1ccccc1)N1CCc2ccccc2C1
Show InChI InChI=1S/C17H19N/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18/h1-9H,10-14H2
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5.90n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109390
PNG
(2-(3-Phenyl-propyl)-1,2,3,4-tetrahydro-isoquinolin...)
Show SMILES C(CN1CCc2ccccc2C1)Cc1ccccc1
Show InChI InChI=1S/C18H21N/c1-2-7-16(8-3-1)9-6-13-19-14-12-17-10-4-5-11-18(17)15-19/h1-5,7-8,10-11H,6,9,12-15H2
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14n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50008585
PNG
(4-Methyl-1-phenethyl-piperidine | CHEMBL343237)
Show SMILES CC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C14H21N/c1-13-7-10-15(11-8-13)12-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
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21n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109383
PNG
(1-(3-Phenyl-propyl)-4-pyridin-2-yl-piperazine | 1-...)
Show SMILES C(CN1CCN(CC1)c1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C18H23N3/c1-2-7-17(8-3-1)9-6-12-20-13-15-21(16-14-20)18-10-4-5-11-19-18/h1-5,7-8,10-11H,6,9,12-16H2
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83n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109389
PNG
(1-Phenethyl-piperidine | 1-phenethylpiperidine | C...)
Show SMILES C(Cc1ccccc1)N1CCCCC1
Show InChI InChI=1S/C13H19N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1,3-4,7-8H,2,5-6,9-12H2
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89n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109391
PNG
(1-(3-Phenyl-propyl)-piperidine | CHEMBL148108)
Show SMILES C(CN1CCCCC1)Cc1ccccc1
Show InChI InChI=1S/C14H21N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-7,10-13H2
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143n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50109388
PNG
(1-(2-phenylethyl)-4-(2-pyridyl)piperazine | 1-Phen...)
Show SMILES C(Cc1ccccc1)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C17H21N3/c1-2-6-16(7-3-1)9-11-19-12-14-20(15-13-19)17-8-4-5-10-18-17/h1-8,10H,9,11-15H2
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326n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound for sigma-1 receptor by displacing [3H]-(+) pentazocine


Bioorg Med Chem Lett 12: 497-500 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7365
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50115286
PNG
(CHEMBL3609016)
Show SMILES OB(O)c1ccc(CN(Cc2ccco2)c2ccc(cn2)C(=O)Nc2ccc(F)cc2)nc1
Show InChI InChI=1S/C23H20BFN4O4/c25-18-5-8-19(9-6-18)28-23(30)16-3-10-22(27-12-16)29(15-21-2-1-11-33-21)14-20-7-4-17(13-26-20)24(31)32/h1-13,31-32H,14-15H2,(H,28,30)
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n/an/a 3.30n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50115227
PNG
(CHEMBL3609018)
Show SMILES OB(O)c1ccc(CN(Cc2ccccc2)c2ncc(cn2)C(=O)Nc2ccc(F)cc2)nc1
Show InChI InChI=1S/C24H21BFN5O3/c26-20-7-10-21(11-8-20)30-23(32)18-12-28-24(29-13-18)31(15-17-4-2-1-3-5-17)16-22-9-6-19(14-27-22)25(33)34/h1-14,33-34H,15-16H2,(H,30,32)
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n/an/a 4n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50095732
PNG
(2-[2-({2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-...)
Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)N=C=S)C(O)=O
Show InChI InChI=1S/C38H37N5O6S/c39-31(18-25-12-16-30(44)17-13-25)37(47)43-22-28-9-5-4-8-27(28)21-34(43)36(46)41-32(19-24-6-2-1-3-7-24)35(45)42-33(38(48)49)20-26-10-14-29(15-11-26)40-23-50/h1-17,31-34,44H,18-22,39H2,(H,41,46)(H,42,45)(H,48,49)/t31?,32-,33-,34-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding assay evaluated using DPPE radioligand in CHO cells transfected with mouse Opioid receptor delta 1


J Med Chem 43: 5044-9 (2001)


BindingDB Entry DOI: 10.7270/Q24F1Q0D
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50115227
PNG
(CHEMBL3609018)
Show SMILES OB(O)c1ccc(CN(Cc2ccccc2)c2ncc(cn2)C(=O)Nc2ccc(F)cc2)nc1
Show InChI InChI=1S/C24H21BFN5O3/c26-20-7-10-21(11-8-20)30-23(32)18-12-28-24(29-13-18)31(15-17-4-2-1-3-5-17)16-22-9-6-19(14-27-22)25(33)34/h1-14,33-34H,15-16H2,(H,30,32)
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n/an/a 7n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50095735
PNG
(2-[2-({2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-...)
Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(O)=O
Show InChI InChI=1S/C37H39N5O6/c38-28-14-10-25(11-15-28)20-32(37(47)48)41-34(44)31(19-23-6-2-1-3-7-23)40-35(45)33-21-26-8-4-5-9-27(26)22-42(33)36(46)30(39)18-24-12-16-29(43)17-13-24/h1-17,30-33,43H,18-22,38-39H2,(H,40,45)(H,41,44)(H,47,48)/t30?,31-,32-,33-/m0/s1
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n/an/a 11.8n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding assay evaluated using DPPE radioligand in CHO cells transfected with mouse Opioid receptor delta 1


J Med Chem 43: 5044-9 (2001)


BindingDB Entry DOI: 10.7270/Q24F1Q0D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50095731
PNG
(2-[2-({2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-...)
Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H37N5O6S/c39-31(18-25-12-16-30(44)17-13-25)37(47)43-22-28-9-5-4-8-27(28)21-34(43)36(46)41-32(19-26-10-14-29(15-11-26)40-23-50)35(45)42-33(38(48)49)20-24-6-2-1-3-7-24/h1-17,31-34,44H,18-22,39H2,(H,41,46)(H,42,45)(H,48,49)/t31?,32-,33-,34-/m0/s1
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n/an/a 12.4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding assay evaluated using DPPE radioligand in CHO cells transfected with mouse Opioid receptor delta 1


J Med Chem 43: 5044-9 (2001)


BindingDB Entry DOI: 10.7270/Q24F1Q0D
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50186225
PNG
(3-((3-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C40H41Cl4N5O9/c1-5-22(4)39(55)27-7-9-29(37(44)35(27)42)58-20-33(53)47-13-11-31(51)49-18-24-14-23(15-25(16-24)40(45)56)17-48-30(50)10-12-46-32(52)19-57-28-8-6-26(34(41)36(28)43)38(54)21(2)3/h6-9,14-16H,2,4-5,10-13,17-20H2,1,3H3,(H2,45,56)(H,46,52)(H,47,53)(H,48,50)(H,49,51)
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n/an/a 13.7n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150948
PNG
(US8981106, 137)
Show SMILES COC(=O)c1cc(on1)C(=O)CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H14FN3O5S/c1-27-19(26)14-8-16(28-23-14)15(24)10-29-17-7-2-11(9-21-17)18(25)22-13-5-3-12(20)4-6-13/h2-9H,10H2,1H3,(H,22,25)
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n/an/a 14n/an/an/an/an/a37



Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM362182
PNG
(USRE47267, Compound 137)
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n/an/a 14n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50186230
PNG
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C42H45Cl4N5O9/c1-5-24(4)41(57)29-11-13-31(39(46)37(29)44)60-22-35(55)49-15-7-9-33(53)51-20-26-16-25(17-27(18-26)42(47)58)19-50-32(52)8-6-14-48-34(54)21-59-30-12-10-28(36(43)38(30)45)40(56)23(2)3/h10-13,16-18H,2,4-9,14-15,19-22H2,1,3H3,(H2,47,58)(H,48,54)(H,49,55)(H,50,52)(H,51,53)
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n/an/a 14.3n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150905
PNG
(US8981106, 94)
Show SMILES Fc1ccc(NC(=O)c2ccc(SCC(=O)c3ccc(Cl)c(c3)N(=O)=O)nc2)cc1
Show InChI InChI=1S/C20H13ClFN3O4S/c21-16-7-1-12(9-17(16)25(28)29)18(26)11-30-19-8-2-13(10-23-19)20(27)24-15-5-3-14(22)4-6-15/h1-10H,11H2,(H,24,27)
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n/an/a 16n/an/an/an/an/a37



Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50115286
PNG
(CHEMBL3609016)
Show SMILES OB(O)c1ccc(CN(Cc2ccco2)c2ccc(cn2)C(=O)Nc2ccc(F)cc2)nc1
Show InChI InChI=1S/C23H20BFN4O4/c25-18-5-8-19(9-6-18)28-23(30)16-3-10-22(27-12-16)29(15-21-2-1-11-33-21)14-20-7-4-17(13-26-20)24(31)32/h1-13,31-32H,14-15H2,(H,28,30)
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n/an/a 21n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150812
PNG
(US8981106, 2 (SX-576) | USRE47267, Compound 2)
Show SMILES OB(O)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
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n/an/a 21n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150812
PNG
(US8981106, 2 (SX-576) | USRE47267, Compound 2)
Show SMILES OB(O)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
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n/an/a 21n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Inhibition of CXCR2 (unknown origin) transfected with RBL cells


Bioorg Med Chem Lett 25: 2280-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.041
BindingDB Entry DOI: 10.7270/Q26Q200G
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150812
PNG
(US8981106, 2 (SX-576) | USRE47267, Compound 2)
Show SMILES OB(O)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
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n/an/a 22n/an/an/an/an/a37



Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM150812
PNG
(US8981106, 2 (SX-576) | USRE47267, Compound 2)
Show SMILES OB(O)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
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n/an/a 22n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50186229
PNG
(3,5-bis((2-(2-(2,3-dichloro-4-(2-methylenebutanoyl...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C39H39Cl4N5O9/c1-5-20(3)37(53)25-7-9-27(35(42)33(25)40)56-18-31(51)47-16-29(49)45-14-22-11-23(13-24(12-22)39(44)55)15-46-30(50)17-48-32(52)19-57-28-10-8-26(34(41)36(28)43)38(54)21(4)6-2/h7-13H,3-6,14-19H2,1-2H3,(H2,44,55)(H,45,49)(H,46,50)(H,47,51)(H,48,52)
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n/an/a 24n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150824
PNG
(US8981106, 14 (SX-585) | USRE47267, Compound 14)
Show SMILES Oc1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H14F4N2O3S/c21-14-2-4-15(5-3-14)26-19(28)12-1-8-18(25-10-12)30-11-13-9-16(6-7-17(13)27)29-20(22,23)24/h1-10,27H,11H2,(H,26,28)
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n/an/a 28n/an/an/an/an/a37



Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM150824
PNG
(US8981106, 14 (SX-585) | USRE47267, Compound 14)
Show SMILES Oc1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H14F4N2O3S/c21-14-2-4-15(5-3-14)26-19(28)12-1-8-18(25-10-12)30-11-13-9-16(6-7-17(13)27)29-20(22,23)24/h1-10,27H,11H2,(H,26,28)
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n/an/a 28n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203012
PNG
(1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea ...)
Show SMILES Oc1cc(ccc1NC(=O)Nc1ccccc1Br)[N+]([O-])=O
Show InChI InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
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n/an/a 30n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assa...


J Med Chem 57: 8378-97 (2014)


Article DOI: 10.1021/jm500827t
BindingDB Entry DOI: 10.7270/Q2FX7C22
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM150812
PNG
(US8981106, 2 (SX-576) | USRE47267, Compound 2)
Show SMILES OB(O)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
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n/an/a 31n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Glutathione transferase (GST)


(Homo sapiens (Human))
BDBM50186227
PNG
(3-((8-(2-(2,3-dichloro-4-(1-hydroxy-2-methylenebut...)
Show SMILES CCC(=C)C(O)c1ccc(OCC(=O)NCCCCCCCC(=O)NCc2cc(CNC(=O)CCCCCCCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C52H67Cl4N5O9/c1-5-33(3)50(66)38-20-22-40(48(55)46(38)53)69-31-44(64)58-24-16-12-8-7-10-14-18-42(62)60-29-35-26-36(28-37(27-35)52(57)68)30-61-43(63)19-15-11-9-13-17-25-59-45(65)32-70-41-23-21-39(47(54)49(41)56)51(67)34(4)6-2/h20-23,26-28,51,67H,3-19,24-25,29-32H2,1-2H3,(H2,57,68)(H,58,64)(H,59,65)(H,60,62)(H,61,63)
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n/an/a 31n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST P1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM150812
PNG
(US8981106, 2 (SX-576) | USRE47267, Compound 2)
Show SMILES OB(O)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
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n/an/a 31n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Inhibition of CXCR1 (unknown origin) transfected with RBL cells


Bioorg Med Chem Lett 25: 2280-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.041
BindingDB Entry DOI: 10.7270/Q26Q200G
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150979
PNG
(US8981106, 168)
Show SMILES OB(O)c1ccccc1COc1ccc(cn1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C18H15BFN3O4/c20-14-6-7-16(21-10-14)23-18(24)12-5-8-17(22-9-12)27-11-13-3-1-2-4-15(13)19(25)26/h1-10,25-26H,11H2,(H,21,23,24)
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n/an/a 32n/an/an/an/an/a37



Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM362193
PNG
(USRE47267, Compound 168)
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n/an/a 32n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50186228
PNG
(3,5-bis((2-(2,3-dichloro-4-(2-methylenebutanoyl)ph...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCc2cc(CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C35H33Cl4N3O7/c1-5-18(3)33(45)23-7-9-25(31(38)29(23)36)48-16-27(43)41-14-20-11-21(13-22(12-20)35(40)47)15-42-28(44)17-49-26-10-8-24(30(37)32(26)39)34(46)19(4)6-2/h7-13H,3-6,14-17H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44)
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n/an/a 32.7n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50095733
PNG
(2-[2-(2-{2-[2-Dibenzylamino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC(C)CC(NC(=O)C(Cc1ccc(cc1)N=C=S)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H48N6O7S/c1-29(2)21-37(43(55)56)48-41(53)36(22-30-13-17-34(18-14-30)46-28-57)47-40(52)25-44-39(51)24-45-42(54)38(23-31-15-19-35(50)20-16-31)49(26-32-9-5-3-6-10-32)27-33-11-7-4-8-12-33/h3-20,29,36-38,50H,21-27H2,1-2H3,(H,44,51)(H,45,54)(H,47,52)(H,48,53)(H,55,56)
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n/an/a 35n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1


J Med Chem 43: 5044-9 (2001)


BindingDB Entry DOI: 10.7270/Q24F1Q0D
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM150975
PNG
(US8981106, 165 | USRE47267, Compound 165)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1O
Show InChI InChI=1S/C19H16BFN2O4S/c21-14-6-7-16(17(24)9-14)23-19(25)12-5-8-18(22-10-12)28-11-13-3-1-2-4-15(13)20(26)27/h1-10,24,26-27H,11H2,(H,23,25)
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n/an/a 37n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150975
PNG
(US8981106, 165 | USRE47267, Compound 165)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1O
Show InChI InChI=1S/C19H16BFN2O4S/c21-14-6-7-16(17(24)9-14)23-19(25)12-5-8-18(22-10-12)28-11-13-3-1-2-4-15(13)20(26)27/h1-10,24,26-27H,11H2,(H,23,25)
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n/an/a 37n/an/an/an/an/a37



Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM150811
PNG
(US8981106, 1 (SX-517) | USRE47267, Compound 1)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 38n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150811
PNG
(US8981106, 1 (SX-517) | USRE47267, Compound 1)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
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Syntrix Biosystems, Inc.

US Patent


Assay Description
An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+...


US Patent US8981106 (2015)


BindingDB Entry DOI: 10.7270/Q2WW7GC1
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150811
PNG
(US8981106, 1 (SX-517) | USRE47267, Compound 1)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
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Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assa...


J Med Chem 57: 8378-97 (2014)


Article DOI: 10.1021/jm500827t
BindingDB Entry DOI: 10.7270/Q2FX7C22
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM150811
PNG
(US8981106, 1 (SX-517) | USRE47267, Compound 1)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 38n/an/an/an/an/an/a



Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR1/CXCR2


(Homo sapiens (Human))
BDBM150811
PNG
(US8981106, 1 (SX-517) | USRE47267, Compound 1)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
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Syntrix Biosystems, Inc.

US Patent




US Patent USRE47267 (2019)

More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50186223
PNG
(3-((7-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C46H53Cl4N5O9/c1-5-28(4)45(61)33-15-17-35(43(50)41(33)48)64-26-39(59)53-19-11-7-9-13-37(57)55-24-30-20-29(21-31(22-30)46(51)62)23-54-36(56)12-8-6-10-18-52-38(58)25-63-34-16-14-32(40(47)42(34)49)44(60)27(2)3/h14-17,20-22H,2,4-13,18-19,23-26H2,1,3H3,(H2,51,62)(H,52,58)(H,53,59)(H,54,56)(H,55,57)
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n/an/a 39.3n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203012
PNG
(1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea ...)
Show SMILES Oc1cc(ccc1NC(=O)Nc1ccccc1Br)[N+]([O-])=O
Show InChI InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
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n/an/a 40n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced intracellular Ca2+ release by fluorescence based...


J Med Chem 57: 8378-97 (2014)


Article DOI: 10.1021/jm500827t
BindingDB Entry DOI: 10.7270/Q2FX7C22
More data for this
Ligand-Target Pair
Glutathione transferase (GST)


(Homo sapiens (Human))
BDBM50186223
PNG
(3-((7-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C46H53Cl4N5O9/c1-5-28(4)45(61)33-15-17-35(43(50)41(33)48)64-26-39(59)53-19-11-7-9-13-37(57)55-24-30-20-29(21-31(22-30)46(51)62)23-54-36(56)12-8-6-10-18-52-38(58)25-63-34-16-14-32(40(47)42(34)49)44(60)27(2)3/h14-17,20-22H,2,4-13,18-19,23-26H2,1,3H3,(H2,51,62)(H,52,58)(H,53,59)(H,54,56)(H,55,57)
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Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST P1-1


Bioorg Med Chem Lett 16: 3780-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV
More data for this
Ligand-Target Pair
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