Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50000026   

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
Lymphocyte antigen 96 (Homo sapiens (Human))	BDBM50239337 (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/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)	PDB UniProtKB/SwissProt 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 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 (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/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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/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 (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/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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50239336 (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/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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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/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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50239338 (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/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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/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