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PubMed code 26010811

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
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
Toll-like receptor 4


(Mus musculus)		BDBM50089805
PNG
(CHEMBL3577590)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCCc6ccccc6)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:23:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089806
PNG
(CHEMBL3577591)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCc6ccccc6)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:22:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089824
PNG
(CHEMBL3577592)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCc6ccccc6)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:21:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089804
PNG
(CHEMBL3576878)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCCCc6ccccc6)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:24:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089803
PNG
(CHEMBL3577589)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCCCCCC)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:21:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089831
PNG
(CHEMBL3577593)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCc6ccccc6F)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:22:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089802
PNG
(CHEMBL3577588)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCCCCC)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:20:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089785
PNG
(CHEMBL3577579)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCCC[C@]13O)CCN2CCCCCC |r,TLB:8:9:15:19.17.18,THB:20:19:15:9.3.2,16:15:19.17.18:9.3.2|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089843
PNG
(CHEMBL3577594)
Show SMILES [H][C@]12Oc3c4c(CC5N(CCc6ccccc6)CC[C@]14[C@]5(O)CCC2=O)ccc3OC |r,THB:9:8:20:4.5.6|
Show InChI InChI=1S/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+/m1/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089801
PNG
(CHEMBL3577587)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCCCC)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:19:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089800
PNG
(CHEMBL3577586)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCCC)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:18:4.5.6|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089798
PNG
(CHEMBL3577584)
Show SMILES [H][C@@]12Cc3ccc(O)cc3[C@]3(CCN1CCCCCC)C=CCC[C@]23O |r,c:22,THB:25:24:13.11.12:9.3.2,8:9:24:13.11.12,14:13:24:9.3.2|
Show InChI InChI=1S/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-/m0/s1
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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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089799
PNG
(CHEMBL3577585)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CCCC)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C20H25NO4/c1-2-3-9-21-10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h4-5,15,18,22,24H,2-3,6-11H2,1H3/t15-,18+,19+,20-/m0/s1
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n/an/a 2.48E+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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089796
PNG
(CHEMBL3577583)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@]3(CCCC[C@]13O)CCN2CC1CC1 |r,TLB:8:9:15:19.17.18,THB:16:15:19.17.18:9.3.2,20:19:15:9.3.2|
Show InChI InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2/t18-,19+,20-/m0/s1
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n/an/a 4.89E+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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089784
PNG
(CHEMBL3577578)
Show SMILES [H][C@]12Oc3c(cccc3O)[C@]11CCN(CC3CC3)C[C@@]1(O)CCC2=O |r|
Show InChI InChI=1S/C19H23NO4/c21-14-3-1-2-13-16(14)24-17-15(22)6-7-18(23)11-20(10-12-4-5-12)9-8-19(13,17)18/h1-3,12,17,21,23H,4-11H2/t17-,18+,19-/m1/s1
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n/an/a 7.62E+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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089783
PNG
(CHEMBL3577577)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CC6CC6)CC[C@]14[C@]5(O)CCC2=O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m0/s1
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n/an/a 1.06E+5n/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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089795
PNG
(CHEMBL3577582)
Show SMILES [H][C@@]12Cc3ccc(O)cc3[C@]3(CCN1CC1CC1)CC(=O)CC[C@]23O |r,TLB:24:23:13.11.12:9.3.2,THB:22:23:13.11.12:9.3.2|
Show InChI InChI=1S/C20H25NO3/c22-15-4-3-14-9-18-20(24)6-5-16(23)11-19(20,17(14)10-15)7-8-21(18)12-13-1-2-13/h3-4,10,13,18,22,24H,1-2,5-9,11-12H2/t18-,19-,20-/m0/s1
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n/an/a 1.18E+5n/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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089793
PNG
(CHEMBL3577581)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CC6CC6)CC[C@]14[C@]5(O)CC[C@H]2O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15+,18-,19-,20+/m1/s1
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n/an/a 1.44E+5n/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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50089792
PNG
(CHEMBL3577580)
Show SMILES [H][C@]12Oc3c4c(C[C@]5([H])N(CC6CC6)CC[C@]14[C@]5(O)CC[C@@H]2O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m0/s1
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PubMed
n/an/a 2.43E+5n/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...

J Med Chem 58: 5038-52 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00426
BindingDB Entry DOI: 10.7270/Q20K2B9D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%