Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'calabrese' and Initial = 'v'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Toll-like receptor 4 (Mus musculus)	BDBM50029089 (CHEMBL3360821) Show SMILES Cl.[H][C@]1(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)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C62H110N12O15/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/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/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...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029089 (CHEMBL3360821) Show SMILES Cl.[H][C@]1(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)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C62H110N12O15/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/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029089 (CHEMBL3360821) Show SMILES Cl.[H][C@]1(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)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C62H110N12O15/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/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029088 (CHEMBL3360820) Show SMILES Cl.[H][C@]1(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)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C60H102N12O15S2/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)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Mus musculus)	BDBM50029088 (CHEMBL3360820) Show SMILES Cl.[H][C@]1(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)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C60H102N12O15S2/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)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/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...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50255625 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...				J Med Chem 61: 2895-2909 (2018) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Mus musculus)	BDBM50029087 (CHEMBL3360819) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C52H92N2O15S2/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/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/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...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029087 (CHEMBL3360819) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C52H92N2O15S2/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/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029087 (CHEMBL3360819) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C52H92N2O15S2/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/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50255625 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...				J Med Chem 61: 2895-2909 (2018) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50255632 (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 |r| Show InChI InChI=1S/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-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...				J Med Chem 61: 2895-2909 (2018) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Mus musculus)	BDBM50029086 (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 |r| Show InChI InChI=1S/C34H65N5O8S2/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)/t26-,30-,31+,32-,33+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/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...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029086 (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 |r| Show InChI InChI=1S/C34H65N5O8S2/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)/t26-,30-,31+,32-,33+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029086 (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 |r| Show InChI InChI=1S/C34H65N5O8S2/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)/t26-,30-,31+,32-,33+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029088 (CHEMBL3360820) Show SMILES Cl.[H][C@]1(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)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C60H102N12O15S2/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)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50255626 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...				J Med Chem 61: 2895-2909 (2018) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50255632 (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 |r| Show InChI InChI=1S/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-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...				J Med Chem 61: 2895-2909 (2018) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50255626 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...				J Med Chem 61: 2895-2909 (2018) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Lymphocyte antigen 96 (Homo sapiens (Human))	BDBM50255633 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	6.70E+4	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. 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) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Lymphocyte antigen 96 (Homo sapiens (Human))	BDBM50255626 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. 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) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Lymphocyte antigen 96 (Homo sapiens (Human))	BDBM50255632 (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 |r| Show InChI InChI=1S/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-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. 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) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair
Lymphocyte antigen 96 (Homo sapiens (Human))	BDBM50255625 (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 |r| Show InChI InChI=1S/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-;;/m1../s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a
Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy. 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) Article DOI: 10.1021/acs.jmedchem.7b01803 BindingDB Entry DOI: 10.7270/Q21N83KC
					More data for this Ligand-Target Pair