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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with Target = 'Lymphocyte antigen 96'   
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
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277590
PNG
(CHEMBL4164940)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC
Show InChI InChI=1S/C19H17BrO4/c1-23-18-5-3-4-14(19(18)24-2)8-10-15(21)9-6-13-7-11-17(22)16(20)12-13/h3-12,22H,1-2H3/b9-6+,10-8+
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n/an/an/a 0.695n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MD2 (unknown origin) by SPR assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277589
PNG
(CHEMBL4162528)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C18H15BrO2/c1-21-18-9-5-3-7-15(18)11-13-16(20)12-10-14-6-2-4-8-17(14)19/h2-13H,1H3/b12-10+,13-11+
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n/an/an/a 0.703n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MD2 (unknown origin) by SPR assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277588
PNG
(CHEMBL4176576)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccc(O)c(Br)c1
Show InChI InChI=1S/C18H15BrO3/c1-22-18-5-3-2-4-14(18)8-10-15(20)9-6-13-7-11-17(21)16(19)12-13/h2-12,21H,1H3/b9-6+,10-8+
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n/an/an/a 1.10n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MD2 (unknown origin) by SPR assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50157621
PNG
(CHEMBL3787558)
Show SMILES COc1ccc(\C=C\C(=O)NCCNC(=O)\C=C\c2ccc(OC)cc2OC)c(OC)c1
Show InChI InChI=1S/C24H28N2O6/c1-29-19-9-5-17(21(15-19)31-3)7-11-23(27)25-13-14-26-24(28)12-8-18-6-10-20(30-2)16-22(18)32-4/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)(H,26,28)/b11-7+,12-8+
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n/an/an/a 1.20n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis


J Med Chem 59: 2436-51 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01574
BindingDB Entry DOI: 10.7270/Q2JW8GR7
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50271263
PNG
(CHEMBL4125910)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H28N4O9/c21-12(8-11-4-2-1-3-5-11)17(29)23-14(9-25)19(31)24-15(10-26)18(30)22-13(20(32)33)6-7-16(27)28/h1-5,12-15,25-26H,6-10,21H2,(H,22,30)(H,23,29)(H,24,31)(H,27,28)(H,32,33)/t12-,13-,14-,15-/m0/s1
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n/an/an/a 650n/an/an/an/an/a



The Feinstein Institute for Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human MD-2 (17 to 160 residues) assessed as reduction in MD-2 binding to human HMGB1 after 7 mins by SPR assay


J Med Chem 61: 5093-5107 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50255632
PNG
(CHEMBL4100044)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCC
Show InChI InChI=1/C34H67NO13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(37)35-31-33(46-30(38)26-24-22-20-18-16-14-12-10-8-6-4-2)32(47-49(39,40)41)28(27-36)45-34(31)48-50(42,43)44/h28,31-34,36H,3-27H2,1-2H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/t28-,31-,32-,33-,34-/s2
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n/an/an/a 3.00E+3n/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay


J Med Chem 61: 2895-2909 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50255625
PNG
(CHEMBL4070714)
Show SMILES [Na+].[Na+].CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCC
Show InChI InChI=1/C30H59NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(33)31-27-29(42-26(34)22-20-18-16-14-12-10-8-6-4-2)28(43-45(35,36)37)24(23-32)41-30(27)44-46(38,39)40;;/h24,27-30,32H,3-23H2,1-2H3,(H,31,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2/t24-,27-,28-,29-,30-;;/s2
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n/an/an/a 1.40E+4n/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay


J Med Chem 61: 2895-2909 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50255626
PNG
(CHEMBL4069693)
Show SMILES [Na+].[Na+].CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCC
Show InChI InChI=1/C26H51NO13P2.2Na/c1-3-5-7-9-11-13-15-17-21(29)27-23-25(38-22(30)18-16-14-12-10-8-6-4-2)24(39-41(31,32)33)20(19-28)37-26(23)40-42(34,35)36;;/h20,23-26,28H,3-19H2,1-2H3,(H,27,29)(H2,31,32,33)(H2,34,35,36);;/q;2*+1/p-2/t20-,23-,24-,25-,26-;;/s2
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n/an/an/a 2.20E+4n/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay


J Med Chem 61: 2895-2909 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50284547
PNG
(CHEMBL4161646)
Show SMILES Cc1ncsc1\C=C\C(=O)NC(Cc1ccc(O)cc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C20H24N2O4S/c1-13-17(27-12-21-13)9-10-18(24)22-16(19(25)26-20(2,3)4)11-14-5-7-15(23)8-6-14/h5-10,12,16,23H,11H2,1-4H3,(H,22,24)/b10-9+
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n/an/an/a 3.20E+4n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant MD2 by SPR analysis


Eur J Med Chem 143: 361-375 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50157621
PNG
(CHEMBL3787558)
Show SMILES COc1ccc(\C=C\C(=O)NCCNC(=O)\C=C\c2ccc(OC)cc2OC)c(OC)c1
Show InChI InChI=1S/C24H28N2O6/c1-29-19-9-5-17(21(15-19)31-3)7-11-23(27)25-13-14-26-24(28)12-8-18-6-10-20(30-2)16-22(18)32-4/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)(H,26,28)/b11-7+,12-8+
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n/an/an/a 3.40E+4n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis


J Med Chem 59: 2436-51 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01574
BindingDB Entry DOI: 10.7270/Q2JW8GR7
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50458115
PNG
(CHEMBL1224773)
Show SMILES COc1cc(\C=C2/CN(C)C\C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C26H31NO7/c1-27-14-18(8-16-10-20(29-2)25(33-6)21(11-16)30-3)24(28)19(15-27)9-17-12-22(31-4)26(34-7)23(13-17)32-5/h8-13H,14-15H2,1-7H3/b18-8+,19-9+
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n/an/an/a 5.95E+4n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 by SPR analysis


Eur J Med Chem 148: 291-305 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50255633
PNG
(CHEMBL4091601)
Show SMILES [Na+].[Na+].CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
Show InChI InChI=1/C38H75NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(41)39-35-37(36(51-53(43,44)45)32(31-40)49-38(35)52-54(46,47)48)50-34(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32,35-38,40H,3-31H2,1-2H3,(H,39,41)(H2,43,44,45)(H2,46,47,48);;/q;2*+1/p-2/t32-,35-,36-,37-,38-;;/s2
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n/an/an/a 6.70E+4n/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay


J Med Chem 61: 2895-2909 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM43491
PNG
((3E,5E)-3,5-bis(3,4,5-trimethoxybenzylidene)tetrah...)
Show SMILES COc1cc(\C=C2/COC\C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C25H28O8/c1-27-19-9-15(10-20(28-2)24(19)31-5)7-17-13-33-14-18(23(17)26)8-16-11-21(29-3)25(32-6)22(12-16)30-4/h7-12H,13-14H2,1-6H3/b17-7+,18-8+
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n/an/an/a 7.11E+4n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 by SPR analysis


Eur J Med Chem 148: 291-305 (2018)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277590
PNG
(CHEMBL4164940)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC
Show InChI InChI=1S/C19H17BrO4/c1-23-18-5-3-4-14(19(18)24-2)8-10-15(21)9-6-13-7-11-17(22)16(20)12-13/h3-12,22H,1-2H3/b9-6+,10-8+
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n/an/an/a 8.40E+4n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MD2 (unknown origin) by SPR assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277589
PNG
(CHEMBL4162528)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C18H15BrO2/c1-21-18-9-5-3-7-15(18)11-13-16(20)12-10-14-6-2-4-8-17(14)19/h2-13H,1H3/b12-10+,13-11+
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n/an/an/a 1.25E+5n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277588
PNG
(CHEMBL4176576)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccc(O)c(Br)c1
Show InChI InChI=1S/C18H15BrO3/c1-22-18-5-3-2-4-14(18)8-10-15(20)9-6-13-7-11-17(21)16(19)12-13/h2-12,21H,1H3/b9-6+,10-8+
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n/an/an/a 1.89E+5n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MD2 (unknown origin) by SPR assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/an/a 3.79E+5n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis


J Med Chem 59: 2436-51 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01574
BindingDB Entry DOI: 10.7270/Q2JW8GR7
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50384998
PNG
(XANTHOHUMOL)
Show SMILES COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
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n/an/an/a 4.60E+5n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis


J Med Chem 59: 2436-51 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01574
BindingDB Entry DOI: 10.7270/Q2JW8GR7
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239336
PNG
(CHEMBL4093531)
Show SMILES Cl.Cl.Cl.Cl.CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCCCNC(N)=N)c5OCCCNC(N)=N)C(C)(C)C)c4OCCCNC(N)=N)C(C)(C)C)c3OCCCNC(N)=N)C(C)(C)C
Show InChI InChI=1S/C60H92N12O4.4ClH/c1-57(2,3)45-29-37-25-39-31-46(58(4,5)6)33-41(50(39)74-22-14-18-70-54(63)64)27-43-35-48(60(10,11)12)36-44(52(43)76-24-16-20-72-56(67)68)28-42-34-47(59(7,8)9)32-40(51(42)75-23-15-19-71-55(65)66)26-38(30-45)49(37)73-21-13-17-69-53(61)62;;;;/h29-36H,13-28H2,1-12H3,(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72);4*1H
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239337
PNG
(CHEMBL4072822)
Show SMILES Cl.Cl.Cl.Cl.CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCCCCNC(N)=N)c5OCCCCNC(N)=N)C(C)(C)C)c4OCCCCNC(N)=N)C(C)(C)C)c3OCCCCNC(N)=N)C(C)(C)C
Show InChI InChI=1S/C64H100N12O4.4ClH/c1-61(2,3)49-33-41-29-43-35-50(62(4,5)6)37-45(54(43)78-26-18-14-22-74-58(67)68)31-47-39-52(64(10,11)12)40-48(56(47)80-28-20-16-24-76-60(71)72)32-46-38-51(63(7,8)9)36-44(55(46)79-27-19-15-23-75-59(69)70)30-42(34-49)53(41)77-25-17-13-21-73-57(65)66;;;;/h33-40H,13-32H2,1-12H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76);4*1H
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n/an/a 200n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277590
PNG
(CHEMBL4164940)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC
Show InChI InChI=1S/C19H17BrO4/c1-23-18-5-3-4-14(19(18)24-2)8-10-15(21)9-6-13-7-11-17(22)16(20)12-13/h3-12,22H,1-2H3/b9-6+,10-8+
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n/an/a 6.83E+3n/an/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277589
PNG
(CHEMBL4162528)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C18H15BrO2/c1-21-18-9-5-3-7-15(18)11-13-16(20)12-10-14-6-2-4-8-17(14)19/h2-13H,1H3/b12-10+,13-11+
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n/an/a 9.08E+3n/an/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277588
PNG
(CHEMBL4176576)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccc(O)c(Br)c1
Show InChI InChI=1S/C18H15BrO3/c1-22-18-5-3-2-4-14(18)8-10-15(20)9-6-13-7-11-17(21)16(19)12-13/h2-12,21H,1H3/b9-6+,10-8+
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n/an/a 4.22E+3n/an/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence assay


Eur J Med Chem 139: 726-740 (2017)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239338
PNG
(CHEMBL4070859)
Show SMILES Cl.Cl.Cl.Cl.CCCCCCCCOc1c2Cc3cc(Cc4cc(NC(N)=N)cc(Cc5cc(NC(N)=N)cc(Cc1cc(NC(N)=N)c2)c5OCCCCCCCC)c4OCCCCCCCC)cc(NC(N)=N)c3
Show InChI InChI=1S/C56H84N12O3.4ClH/c1-4-7-10-13-16-19-22-69-50-40-26-38-25-39(29-46(28-38)65-53(57)58)27-41-33-48(67-55(61)62)35-43(51(41)70-23-20-17-14-11-8-5-2)31-45-37-49(68-56(63)64)36-44(30-42(50)34-47(32-40)66-54(59)60)52(45)71-24-21-18-15-12-9-6-3;;;;/h25,28-29,32-37H,4-24,26-27,30-31H2,1-3H3,(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68);4*1H
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n/an/a 6.30E+4n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239341
PNG
(CHEMBL4105554)
Show SMILES Cl.Cl.Cl.Cl.CCCCCCOc1c2Cc3cc(Cc4cc(NC(N)=N)cc(Cc5cc(NC(N)=N)cc(Cc1cc(NC(N)=N)c2)c5OCCCCCC)c4OCCCCCC)cc(NC(N)=N)c3
Show InChI InChI=1S/C50H72N12O3.4ClH/c1-4-7-10-13-16-63-44-34-20-32-19-33(23-40(22-32)59-47(51)52)21-35-27-42(61-49(55)56)29-37(45(35)64-17-14-11-8-5-2)25-39-31-43(62-50(57)58)30-38(46(39)65-18-15-12-9-6-3)24-36(44)28-41(26-34)60-48(53)54;;;;/h19,22-23,26-31H,4-18,20-21,24-25H2,1-3H3,(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62);4*1H
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n/an/a 5.70E+3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239340
PNG
(CHEMBL4081306)
Show SMILES Cl.Cl.Cl.Cl.CCCOc1c2Cc3cc(Cc4cc(NC(N)=N)cc(Cc5cc(NC(N)=N)cc(Cc1cc(NC(N)=N)c2)c5OCCC)c4OCCC)cc(NC(N)=N)c3
Show InChI InChI=1S/C41H54N12O3.4ClH/c1-4-7-54-35-25-11-23-10-24(14-31(13-23)50-38(42)43)12-26-18-33(52-40(46)47)20-28(36(26)55-8-5-2)16-30-22-34(53-41(48)49)21-29(37(30)56-9-6-3)15-27(35)19-32(17-25)51-39(44)45;;;;/h10,13-14,17-22H,4-9,11-12,15-16H2,1-3H3,(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)(H4,48,49,53);4*1H
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n/an/a 700n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239339
PNG
(CHEMBL4091730)
Show SMILES Cl.Cl.Cl.Cl.CCOCCOc1c2Cc3cc(Cc4cc(NC(N)=N)cc(Cc5cc(NC(N)=N)cc(Cc1cc(NC(N)=N)c2)c5OCCOCC)c4OCCOCC)cc(NC(N)=N)c3
Show InChI InChI=1S/C44H60N12O6.4ClH/c1-4-57-7-10-60-38-28-14-26-13-27(17-34(16-26)53-41(45)46)15-29-21-36(55-43(49)50)23-31(39(29)61-11-8-58-5-2)19-33-25-37(56-44(51)52)24-32(40(33)62-12-9-59-6-3)18-30(38)22-35(20-28)54-42(47)48;;;;/h13,16-17,20-25H,4-12,14-15,18-19H2,1-3H3,(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)(H4,51,52,56);4*1H
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair