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Compile Data Set for Download or QSAR

Found 83 hits Enz. Inhib. hit(s) with Target = 'Toll-like receptor 4/MD-2/CD14' AND taxid = 10090   
Target
(Institution)
LigandTarget
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
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CN(CCN)CCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1/C62H110N12O15.ClH/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66;/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3;1H/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-;/s2
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n/an/a 200n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391678
PNG
(CHEMBL1569494)
Show SMILES COC(=O)C(=Cc1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C12H11NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-7H,1-2H3
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n/an/a 310n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391682
PNG
(CHEMBL2148167)
Show SMILES COC(=O)C(=Cc1ccccc1F)C(=O)OC
Show InChI InChI=1S/C12H11FO4/c1-16-11(14)9(12(15)17-2)7-8-5-3-4-6-10(8)13/h3-7H,1-2H3
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n/an/a 330n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391691
PNG
(CHEMBL2148182)
Show SMILES OC(=O)C(=Cc1ccccc1F)C(O)=O
Show InChI InChI=1S/C10H7FO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-5H,(H,12,13)(H,14,15)
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n/an/a 410n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391683
PNG
(CHEMBL2148176)
Show SMILES COC(=O)C(=Cc1ccc(F)cc1F)C(=O)OC
Show InChI InChI=1S/C12H10F2O4/c1-17-11(15)9(12(16)18-2)5-7-3-4-8(13)6-10(7)14/h3-6H,1-2H3
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n/an/a 420n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391678
PNG
(CHEMBL1569494)
Show SMILES COC(=O)C(=Cc1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C12H11NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-7H,1-2H3
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n/an/a 420n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of IL1-beta production after 24 hrs by ELISA


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391690
PNG
(CHEMBL2148181)
Show SMILES OC(=O)C(=Cc1ccccc1[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C10H7NO6/c12-9(13)7(10(14)15)5-6-3-1-2-4-8(6)11(16)17/h1-5H,(H,12,13)(H,14,15)
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n/an/a 520n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029088
PNG
(CHEMBL3360820)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](Cn2cc(CNC(=S)NCCN)nn2)O[C@H](O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1/C60H102N12O15S2.ClH/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62;/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89);1H/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-;/s2
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391674
PNG
(CHEMBL2148171)
Show SMILES COC(=O)C(=Cc1ccc(F)cc1)C(=O)OC
Show InChI InChI=1S/C12H11FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7H,1-2H3
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n/an/a 710n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391687
PNG
(CHEMBL2148169)
Show SMILES COC(=O)C(=Cc1ccccc1OC)C(=O)OC
Show InChI InChI=1S/C13H14O5/c1-16-11-7-5-4-6-9(11)8-10(12(14)17-2)13(15)18-3/h4-8H,1-3H3
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n/an/a 740n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029087
PNG
(CHEMBL3360819)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCN)O[C@H](O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1/C52H92N2O15S2.ClH/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2;/h37-38,45-52H,7-36,53-54H2,1-6H3;1H/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-;/s2
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n/an/a 800n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391686
PNG
(CHEMBL2148168)
Show SMILES COC(=O)C(=Cc1ccccc1Cl)C(=O)OC
Show InChI InChI=1S/C12H11ClO4/c1-16-11(14)9(12(15)17-2)7-8-5-3-4-6-10(8)13/h3-7H,1-2H3
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n/an/a 820n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391679
PNG
(CHEMBL2148166)
Show SMILES COC(=O)C(=Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C12H12O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3
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n/an/a 820n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391692
PNG
(CHEMBL2148170)
Show SMILES COC(=O)C(=Cc1ccc(cc1)[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3
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n/an/a 820n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391693
PNG
(CHEMBL2148177)
Show SMILES COC(=O)C(=Cc1ccc(OC)cc1OC)C(=O)OC
Show InChI InChI=1S/C14H16O6/c1-17-10-6-5-9(12(8-10)18-2)7-11(13(15)19-3)14(16)20-4/h5-8H,1-4H3
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n/an/a 820n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391684
PNG
(CHEMBL2148183)
Show SMILES OC(=O)C(=Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
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n/an/a 930n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089805
PNG
(CHEMBL3577590)
Show SMILES Oc1ccc2C[C@@H]3N(CCCCc4ccccc4)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Show InChI InChI=1/C26H29NO4/c28-19-10-9-18-16-21-26(30)12-11-20(29)24-25(26,22(18)23(19)31-24)13-15-27(21)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,21,24,28,30H,4-5,8,11-16H2/t21-,24+,25+,26-/s2
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n/an/a 1.20E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391676
PNG
(CHEMBL2148174)
Show SMILES COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC
Show InChI InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3
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n/an/a 1.24E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391675
PNG
(CHEMBL2148173)
Show SMILES COC(=O)C(=Cc1ccc(cc1)C(=O)OC)C(=O)OC
Show InChI InChI=1S/C14H14O6/c1-18-12(15)10-6-4-9(5-7-10)8-11(13(16)19-2)14(17)20-3/h4-8H,1-3H3
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n/an/a 1.33E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089824
PNG
(CHEMBL3577592)
Show SMILES Oc1ccc2C[C@@H]3N(CCc4ccccc4)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Show InChI InChI=1/C24H25NO4/c26-17-7-6-16-14-19-24(28)10-8-18(27)22-23(24,20(16)21(17)29-22)11-13-25(19)12-9-15-4-2-1-3-5-15/h1-7,19,22,26,28H,8-14H2/t19-,22+,23+,24-/s2
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n/an/a 1.40E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089806
PNG
(CHEMBL3577591)
Show SMILES Oc1ccc2C[C@@H]3N(CCCc4ccccc4)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Show InChI InChI=1/C25H27NO4/c27-18-9-8-17-15-20-25(29)11-10-19(28)23-24(25,21(17)22(18)30-23)12-14-26(20)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,20,23,27,29H,4,7,10-15H2/t20-,23+,24+,25-/s2
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n/an/a 1.40E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391673
PNG
(CHEMBL2148184)
Show SMILES COc1ccc(C=C(C(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C11H10O5/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
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n/an/a 1.44E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391678
PNG
(CHEMBL1569494)
Show SMILES COC(=O)C(=Cc1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C12H11NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-7H,1-2H3
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n/an/a 1.54E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of TNFalpha production after 24 hrs by ELISA


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391680
PNG
(CHEMBL2148172)
Show SMILES COC(=O)C(=Cc1ccc(Cl)cc1)C(=O)OC
Show InChI InChI=1S/C12H11ClO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7H,1-2H3
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n/an/a 1.54E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089803
PNG
(CHEMBL3577589)
Show SMILES CCCCCCCCN1CC[C@]23[C@@H]4Oc5c2c(C[C@H]1[C@@]3(O)CCC4=O)ccc5O
Show InChI InChI=1/C24H33NO4/c1-2-3-4-5-6-7-13-25-14-12-23-20-16-8-9-17(26)21(20)29-22(23)18(27)10-11-24(23,28)19(25)15-16/h8-9,19,22,26,28H,2-7,10-15H2,1H3/t19-,22+,23+,24-/s2
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n/an/a 1.70E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089804
PNG
(CHEMBL3576878)
Show SMILES Oc1ccc2C[C@@H]3N(CCCCCc4ccccc4)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Show InChI InChI=1/C27H31NO4/c29-20-11-10-19-17-22-27(31)13-12-21(30)25-26(27,23(19)24(20)32-25)14-16-28(22)15-6-2-5-9-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,22,25,29,31H,2,5-6,9,12-17H2/t22-,25+,26+,27-/s2
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n/an/a 1.70E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089831
PNG
(CHEMBL3577593)
Show SMILES Oc1ccc2C[C@@H]3N(CCc4ccccc4F)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Show InChI InChI=1/C24H24FNO4/c25-16-4-2-1-3-14(16)8-11-26-12-10-23-20-15-5-6-17(27)21(20)30-22(23)18(28)7-9-24(23,29)19(26)13-15/h1-6,19,22,27,29H,7-13H2/t19-,22+,23+,24-/s2
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n/an/a 1.80E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391694
PNG
(CHEMBL2148178)
Show SMILES COC(=O)C(=Cc1cccc(c1)[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-4-3-5-9(6-8)13(16)17/h3-7H,1-2H3
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n/an/a 2.13E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391688
PNG
(CHEMBL2148179)
Show SMILES COC(=O)C(=Cc1cccc(F)c1)C(=O)OC
Show InChI InChI=1S/C12H11FO4/c1-16-11(14)10(12(15)17-2)7-8-4-3-5-9(13)6-8/h3-7H,1-2H3
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n/an/a 2.53E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089802
PNG
(CHEMBL3577588)
Show SMILES CCCCCCCN1CC[C@]23[C@@H]4Oc5c2c(C[C@H]1[C@@]3(O)CCC4=O)ccc5O
Show InChI InChI=1/C23H31NO4/c1-2-3-4-5-6-12-24-13-11-22-19-15-7-8-16(25)20(19)28-21(22)17(26)9-10-23(22,27)18(24)14-15/h7-8,18,21,25,27H,2-6,9-14H2,1H3/t18-,21+,22+,23-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391681
PNG
(CHEMBL2148175)
Show SMILES COC(=O)C(=Cc1ccc(cc1)N(C)C)C(=O)OC
Show InChI InChI=1S/C14H17NO4/c1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h5-9H,1-4H3
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n/an/a 3.11E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50029086
PNG
(CHEMBL3360816)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC
Show InChI InChI=1/C34H65N5O8S2.ClH/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2;/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48);1H/t26-,30-,31+,32-,33+;/s2
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391689
PNG
(CHEMBL2148180)
Show SMILES COC(=O)C(=Cc1cccc(OC)c1)C(=O)OC
Show InChI InChI=1S/C13H14O5/c1-16-10-6-4-5-9(7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3
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n/an/a 3.72E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50391695
PNG
(CHEMBL2148187)
Show SMILES COC(=O)\C=C\c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C10H9NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-7H,1H3/b7-6+
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n/an/a 4.53E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089785
PNG
(CHEMBL3577579)
Show SMILES CCCCCCN1CC[C@@]23CCCC[C@]2(O)[C@@H]1Cc1ccc(O)cc31
Show InChI InChI=1/C22H33NO2/c1-2-3-4-7-13-23-14-12-21-10-5-6-11-22(21,25)20(23)15-17-8-9-18(24)16-19(17)21/h8-9,16,20,24-25H,2-7,10-15H2,1H3/t20-,21+,22-/s2
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n/an/a 5.20E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089843
PNG
(CHEMBL3577594)
Show SMILES COc1ccc2CC3N(CCc4ccccc4)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Show InChI InChI=1/C25H27NO4/c1-29-19-8-7-17-15-20-25(28)11-9-18(27)23-24(25,21(17)22(19)30-23)12-14-26(20)13-10-16-5-3-2-4-6-16/h2-8,20,23,28H,9-15H2,1H3/t20?,23-,24-,25+/s2
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n/an/a 5.70E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(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
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS-stimulated mouse RAW264.7 cells assessed as reduction of NO production after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089801
PNG
(CHEMBL3577587)
Show SMILES CCCCCCN1CC[C@]23[C@@H]4Oc5c2c(C[C@H]1[C@@]3(O)CCC4=O)ccc5O
Show InChI InChI=1/C22H29NO4/c1-2-3-4-5-11-23-12-10-21-18-14-6-7-15(24)19(18)27-20(21)16(25)8-9-22(21,26)17(23)13-14/h6-7,17,20,24,26H,2-5,8-13H2,1H3/t17-,20+,21+,22-/s2
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n/an/a 6.70E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089800
PNG
(CHEMBL3577586)
Show SMILES CCCCCN1CC[C@]23[C@@H]4Oc5c2c(C[C@H]1[C@@]3(O)CCC4=O)ccc5O
Show InChI InChI=1/C21H27NO4/c1-2-3-4-10-22-11-9-20-17-13-5-6-14(23)18(17)26-19(20)15(24)7-8-21(20,25)16(22)12-13/h5-6,16,19,23,25H,2-4,7-12H2,1H3/t16-,19+,20+,21-/s2
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n/an/a 7.50E+3n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50355889
PNG
(CHEMBL1910032)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
Show InChI InChI=1S/C50H95O20P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(53)63-33-37(67-42(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-66-71(61,62)70-38(34-64-49-47(59)45(57)43(55)39(31-51)68-49)35-65-50-48(60)46(58)44(56)40(32-52)69-50/h37-40,43-52,55-60H,3-36H2,1-2H3,(H,61,62)/t37-,39-,40-,43-,44-,45+,46+,47+,48+,49+,50+/m1/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 ...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351543
PNG
(CHEMBL1824696)
Show SMILES CN(C[C@@H](O)COc1ccc(Cl)cc1)Cc1c(C)nn(Cc2ccccc2Cl)c1C
Show InChI InChI=1S/C23H27Cl2N3O2/c1-16-22(17(2)28(26-16)12-18-6-4-5-7-23(18)25)14-27(3)13-20(29)15-30-21-10-8-19(24)9-11-21/h4-11,20,29H,12-15H2,1-3H3/t20-/m1/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351544
PNG
(CHEMBL1821757)
Show SMILES CN(C[C@H](O)COc1ccc(Cl)cc1)Cc1c(C)nn(Cc2ccccc2Cl)c1C
Show InChI InChI=1S/C23H27Cl2N3O2/c1-16-22(17(2)28(26-16)12-18-6-4-5-7-23(18)25)14-27(3)13-20(29)15-30-21-10-8-19(24)9-11-21/h4-11,20,29H,12-15H2,1-3H3/t20-/m0/s1
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n/an/a 1.56E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351543
PNG
(CHEMBL1824696)
Show SMILES CN(C[C@@H](O)COc1ccc(Cl)cc1)Cc1c(C)nn(Cc2ccccc2Cl)c1C
Show InChI InChI=1S/C23H27Cl2N3O2/c1-16-22(17(2)28(26-16)12-18-6-4-5-7-23(18)25)14-27(3)13-20(29)15-30-21-10-8-19(24)9-11-21/h4-11,20,29H,12-15H2,1-3H3/t20-/m1/s1
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n/an/a 1.61E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351545
PNG
(CHEMBL1824689)
Show SMILES CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1
Show InChI InChI=1S/C25H32ClN3O3/c1-5-31-23-9-11-24(12-10-23)32-17-22(30)15-28(4)16-25-18(2)27-29(19(25)3)14-20-7-6-8-21(26)13-20/h6-13,22,30H,5,14-17H2,1-4H3
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n/an/a 1.65E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351546
PNG
(CHEMBL1824688)
Show SMILES CCOc1ccc(OCC(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1
Show InChI InChI=1S/C26H34ClN3O3/c1-6-32-22-11-13-23(14-12-22)33-18-24(31-5)16-29(4)17-25-19(2)28-30(20(25)3)15-21-9-7-8-10-26(21)27/h7-14,24H,6,15-18H2,1-5H3
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n/an/a 1.98E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351548
PNG
(CHEMBL1824697)
Show SMILES CN(CC(O)COc1ccc(Cl)c(Cl)c1)Cc1c(C)nn(Cc2ccccc2Cl)c1C
Show InChI InChI=1S/C23H26Cl3N3O2/c1-15-20(16(2)29(27-15)11-17-6-4-5-7-21(17)24)13-28(3)12-18(30)14-31-19-8-9-22(25)23(26)10-19/h4-10,18,30H,11-14H2,1-3H3
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n/an/a 2.01E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351549
PNG
(CHEMBL1824690)
Show SMILES CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1
Show InChI InChI=1S/C25H31Cl2N3O3/c1-5-32-21-7-9-22(10-8-21)33-16-20(31)14-29(4)15-23-17(2)28-30(18(23)3)13-19-6-11-24(26)25(27)12-19/h6-12,20,31H,5,13-16H2,1-4H3
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n/an/a 2.18E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50089798
PNG
(CHEMBL3577584)
Show SMILES CCCCCCN1CC[C@@]23C=CCC[C@]2(O)[C@@H]1Cc1ccc(O)cc31
Show InChI InChI=1/C22H31NO2/c1-2-3-4-7-13-23-14-12-21-10-5-6-11-22(21,25)20(23)15-17-8-9-18(24)16-19(17)21/h5,8-10,16,20,24-25H,2-4,6-7,11-15H2,1H3/t20-,21+,22-/s2
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n/an/a 2.25E+4n/an/an/an/an/an/a



National Institute of Health

Curated by ChEMBL


Assay Description
Antagonist activity against TLR4 in mouse BV2 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 24 hrs by 2,3-diamino...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50355886
PNG
(CHEMBL1910028)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C53H100NO22P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(57)54-35(33-70-39(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-71-77(68,69)76-51-49(74-52-47(66)42(61)40(59)36(31-55)72-52)45(64)44(63)46(65)50(51)75-53-48(67)43(62)41(60)37(32-56)73-53/h35-37,40-53,55-56,59-67H,3-34H2,1-2H3,(H,54,57)(H,68,69)/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-/m1/s1
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n/an/a 2.27E+4n/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 ...


Citation and Details
More data for this
Ligand-Target Pair
Toll-like receptor 4/MD-2/CD14


(Mus musculus)
BDBM50351550
PNG
(CHEMBL1824693)
Show SMILES CN(CC(O)COc1ccc(OCC=C)cc1)Cc1c(C)nn(Cc2ccccc2C=C)c1C
Show InChI InChI=1S/C28H35N3O3/c1-6-16-33-26-12-14-27(15-13-26)34-20-25(32)18-30(5)19-28-21(3)29-31(22(28)4)17-24-11-9-8-10-23(24)7-2/h6-15,25,32H,1-2,16-20H2,3-5H3
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n/an/a 2.31E+4n/an/an/an/an/an/a



University of Colorado at Boulder

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation in mouse RAW264.7 cells assessed as reduction in NO production after 18 to 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
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