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Compile Data Set for Download or QSAR

Found 342 hits with Last Name = 'zebala' and Initial = 'ja'   
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
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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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
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
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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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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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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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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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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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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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, 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))
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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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))
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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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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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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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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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, 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
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
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
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))
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, 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

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, 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/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, 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
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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n/an/a 46.1n/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
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150813
PNG
(US8981106, 3)
Show SMILES OB(O)c1ccc(F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H15BF2N2O3S/c21-14-2-5-16(6-3-14)24-19(25)12-1-8-18(23-10-12)28-11-13-9-15(22)4-7-17(13)20(26)27/h1-10,26-27H,11H2,(H,24,25)
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n/an/a 52n/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
Glutathione S-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 52.1n/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))
BDBM150828
PNG
(US8981106, 17)
Show SMILES CC1(C)C2CC1C1(C)OB(OC1C2)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1 |THB:10:11:1:4,8:6:1:4,7:6:1:4|
Show InChI InChI=1/C29H30BFN2O3S/c1-28(2)20-14-24(28)29(3)25(15-20)35-30(36-29)23-7-5-4-6-19(23)17-37-26-13-8-18(16-32-26)27(34)33-22-11-9-21(31)10-12-22/h4-13,16,20,24-25H,14-15,17H2,1-3H3,(H,33,34)
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n/an/a 59n/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))
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 human CXCR2 expressed in HEK293 cells assessed as inhibition of CVCL8-induced [35S]GTPgammaS binding after 60 mins


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, CXCR2


(Homo sapiens (Human))
BDBM150830
PNG
(US8981106, 19 | USRE47267, Compound 19)
Show SMILES CC1(C)OB(OC1(C)C)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C26H25BF4N2O4S/c1-24(2)25(3,4)37-27(36-24)21-11-10-20(35-26(29,30)31)13-17(21)15-38-22-12-5-16(14-32-22)23(34)33-19-8-6-18(28)7-9-19/h5-14H,15H2,1-4H3,(H,33,34)
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n/an/a 72n/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))
BDBM150830
PNG
(US8981106, 19 | USRE47267, Compound 19)
Show SMILES CC1(C)OB(OC1(C)C)c1ccc(OC(F)(F)F)cc1CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C26H25BF4N2O4S/c1-24(2)25(3,4)37-27(36-24)21-11-10-20(35-26(29,30)31)13-17(21)15-38-22-12-5-16(14-32-22)23(34)33-19-8-6-18(28)7-9-19/h5-14H,15H2,1-4H3,(H,33,34)
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n/an/a 72n/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))
BDBM150966
PNG
(US8981106, 155 | USRE47267, Compound 155)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)N(Cc1ccccn1)c1ccc(F)cc1
Show InChI InChI=1S/C25H21BFN3O3S/c27-20-9-11-22(12-10-20)30(16-21-6-3-4-14-28-21)25(31)18-8-13-24(29-15-18)34-17-19-5-1-2-7-23(19)26(32)33/h1-15,32-33H,16-17H2
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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))
BDBM150966
PNG
(US8981106, 155 | USRE47267, Compound 155)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)N(Cc1ccccn1)c1ccc(F)cc1
Show InChI InChI=1S/C25H21BFN3O3S/c27-20-9-11-22(12-10-20)30(16-21-6-3-4-14-28-21)25(31)18-8-13-24(29-15-18)34-17-19-5-1-2-7-23(19)26(32)33/h1-15,32-33H,16-17H2
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n/an/a 78n/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))
BDBM150966
PNG
(US8981106, 155 | USRE47267, Compound 155)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)N(Cc1ccccn1)c1ccc(F)cc1
Show InChI InChI=1S/C25H21BFN3O3S/c27-20-9-11-22(12-10-20)30(16-21-6-3-4-14-28-21)25(31)18-8-13-24(29-15-18)34-17-19-5-1-2-7-23(19)26(32)33/h1-15,32-33H,16-17H2
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n/an/a 78n/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))
BDBM150814
PNG
(US8981106, 4)
Show SMILES COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C20H18BFN2O4S/c1-28-17-7-8-18(21(26)27)14(10-17)12-29-19-9-2-13(11-23-19)20(25)24-16-5-3-15(22)4-6-16/h2-11,26-27H,12H2,1H3,(H,24,25)
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n/an/a 79n/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))
BDBM362183
PNG
(USRE47267, Compound 138)
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n/an/a 81n/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))
BDBM150949
PNG
(US8981106, 138)
Show SMILES [O-]C(=O)c1cc(on1)C(=O)CSc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O5S/c19-11-2-4-12(5-3-11)21-17(24)10-1-6-16(20-8-10)28-9-14(23)15-7-13(18(25)26)22-27-15/h1-8H,9H2,(H,21,24)(H,25,26)/p-1
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n/an/a 81n/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))
BDBM50115215
PNG
(CHEMBL3609006)
Show SMILES CN(Cc1ccc(cn1)B(O)O)c1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H18BFN4O3/c1-25(12-17-6-3-14(11-22-17)20(27)28)18-9-2-13(10-23-18)19(26)24-16-7-4-15(21)5-8-16/h2-11,27-28H,12H2,1H3,(H,24,26)
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n/an/a 81n/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
Glutathione S-transferase (GST)


(Homo sapiens (Human))
BDBM50186224
PNG
(3-({4-[4-(4-{2-[4-(but-1-en-2-yl)-2,3-dichlorophen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)CCCNC(=O)CCCNC(=O)COc3ccc(C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C58H75Cl4N9O12/c1-5-36(3)41-19-21-43(55(61)53(41)59)82-34-51(78)68-27-9-15-47(74)64-23-7-13-45(72)66-25-11-17-49(76)70-32-38-29-39(31-40(30-38)58(63)81)33-71-50(77)18-12-26-67-46(73)14-8-24-65-48(75)16-10-28-69-52(79)35-83-44-22-20-42(54(60)56(44)62)57(80)37(4)6-2/h19-22,29-31H,3-18,23-28,32-35H2,1-2H3,(H2,63,81)(H,64,74)(H,65,75)(H,66,72)(H,67,73)(H,68,78)(H,69,79)(H,70,76)(H,71,77)
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n/an/a 98.9n/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))
BDBM150973
PNG
(US8981106, 163)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C19H17BN2O4S/c23-16-8-6-15(7-9-16)22-19(24)13-5-10-18(21-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,23,25-26H,12H2,(H,22,24)
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n/an/a 105n/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))
BDBM150973
PNG
(US8981106, 163)
Show SMILES OB(O)c1ccccc1CSc1ccc(cn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C19H17BN2O4S/c23-16-8-6-15(7-9-16)22-19(24)13-5-10-18(21-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,23,25-26H,12H2,(H,22,24)
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n/an/a 105n/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
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM150831
PNG
(US8981106, 20)
Show SMILES CC1(C)OB(OC1(C)C)c1ccc(CSc2ccc(cn2)C(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H26BFN2O3S/c1-24(2)25(3,4)32-26(31-24)19-8-5-17(6-9-19)16-33-22-14-7-18(15-28-22)23(30)29-21-12-10-20(27)11-13-21/h5-15H,16H2,1-4H3,(H,29,30)
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n/an/a 112n/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
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