Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'van lier' and Initial = 'je'   

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
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50208832 ((8R,9S,13S,14S,17S)-17-(2-(2-(2-methoxyphenyl)-1H-...) Show SMILES COc1ccccc1-c1[nH]c2ccccc2c1C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C Show InChI InChI=1S/C35H35NO3/c1-34-18-15-25-24-14-12-23(37)21-22(24)11-13-26(25)30(34)17-20-35(34,38)19-16-28-27-7-3-5-9-31(27)36-33(28)29-8-4-6-10-32(29)39-2/h3-10,12,14,21,25-26,30,36-38H,11,13,15,17-18,20H2,1-2H3/t25-,26-,30+,34+,35+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208828 (3-(2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1c(oc2ccccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C35H32O4/c1-34-18-15-26-25-14-12-24(36)21-23(25)11-13-27(26)30(34)17-20-35(34,38)19-16-29-32(37)28-9-5-6-10-31(28)39-33(29)22-7-3-2-4-8-22/h2-10,12,14,21,26-27,30,36,38H,11,13,15,17-18,20H2,1H3/t26-,27-,30+,34+,35+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208830 ((8R,9S,13S,14S,17S)-17-(2-(2-(2-hydroxyphenyl)-1H-...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1c([nH]c2ccccc12)-c1ccccc1O Show InChI InChI=1S/C34H33NO3/c1-33-17-14-24-23-13-11-22(36)20-21(23)10-12-25(24)29(33)16-19-34(33,38)18-15-27-26-6-2-4-8-30(26)35-32(27)28-7-3-5-9-31(28)37/h2-9,11,13,20,24-25,29,35-38H,10,12,14,16-17,19H2,1H3/t24-,25-,29+,33+,34+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208833 (8-(2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1cccc2c1oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C35H32O4/c1-34-17-15-27-26-13-11-25(36)20-24(26)10-12-28(27)30(34)16-19-35(34,38)18-14-23-8-5-9-29-31(37)21-32(39-33(23)29)22-6-3-2-4-7-22/h2-9,11,13,20-21,27-28,30,36,38H,10,12,15-17,19H2,1H3/t27-,28-,30+,34+,35+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208829 (2-(4-(benzyloxy)phenyl)-3-(2-((8R,9S,13S,14S,17S)-...) Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]34C)c(oc2c1)-c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C48H44O7S/c1-31-8-17-38(18-9-31)56(51,52)55-37-16-21-42-43(46(54-45(42)29-37)33-10-14-36(15-11-33)53-30-32-6-4-3-5-7-32)23-26-48(50)27-24-44-41-19-12-34-28-35(49)13-20-39(34)40(41)22-25-47(44,48)2/h3-11,13-18,20-21,28-29,40-41,44,49-50H,12,19,22,24-25,27,30H2,1-2H3/t40-,41-,44+,47+,48+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	332	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208834 (8-(8-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1cccc2c1oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C41H40O4/c1-40-24-21-33-32-20-18-31(42)26-30(32)17-19-34(33)36(40)22-25-41(40,44)23-10-5-3-2-4-7-14-29-15-11-16-35-37(43)27-38(45-39(29)35)28-12-8-6-9-13-28/h6,8-9,11-13,15-16,18,20,26-27,33-34,36,42,44H,2-5,17,19,21-22,24-25H2,1H3/t33-,34-,36+,40+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	382	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208831 (2-(4-(benzyloxy)phenyl)-3-(8-((8R,9S,13S,14S,17S)-...) Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C#CCCCCC#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]34C)c(oc2c1)-c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C54H52O7S/c1-37-15-24-44(25-16-37)62(57,58)61-43-23-28-48-49(52(60-51(48)35-43)39-17-21-42(22-18-39)59-36-38-12-8-7-9-13-38)14-10-5-3-4-6-11-31-54(56)33-30-50-47-26-19-40-34-41(55)20-27-45(40)46(47)29-32-53(50,54)2/h7-9,12-13,15-18,20-25,27-28,34-35,46-47,50,55-56H,3-6,19,26,29-30,32-33,36H2,1-2H3/t46-,47-,50+,53+,54+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.79E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50208835 (3-(8-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c(oc2ccccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C41H40O4/c1-40-25-22-32-31-21-19-30(42)27-29(31)18-20-33(32)36(40)23-26-41(40,44)24-12-5-3-2-4-9-16-35-38(43)34-15-10-11-17-37(34)45-39(35)28-13-7-6-8-14-28/h6-8,10-11,13-15,17,19,21,27,32-33,36,42,44H,2-5,18,20,22-23,25-26H2,1H3/t32-,33-,36+,40+,41+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.31E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Sherbrooke Curated by ChEMBL					Assay Description Binding affinity to ERalpha				Bioorg Med Chem Lett 17: 3212-6 (2007) Article DOI: 10.1016/j.bmcl.2007.03.016 BindingDB Entry DOI: 10.7270/Q28P606Z
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50374870 (CHEMBL272335) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCCNC(=O)CCCCCN)C(C)C)C(N)=O Show InChI InChI=1S/C57H91N15O11S/c1-34(2)27-43(55(81)69-41(51(60)77)23-26-84-6)70-56(82)45(29-38-31-61-33-65-38)68-49(76)32-64-57(83)50(35(3)4)72-52(78)36(5)66-54(80)44(28-37-30-63-40-18-14-13-17-39(37)40)71-53(79)42(21-22-46(59)73)67-48(75)20-11-8-7-9-16-25-62-47(74)19-12-10-15-24-58/h13-14,17-18,30-31,33-36,41-45,50,63H,7-12,15-16,19-29,32,58H2,1-6H3,(H2,59,73)(H2,60,77)(H,61,65)(H,62,74)(H,64,83)(H,66,80)(H,67,75)(H,68,76)(H,69,81)(H,70,82)(H,71,79)(H,72,78)/t36-,41-,42-,43-,44-,45-,50-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.373	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Displacement of 125I[Tyr4]-bombesin from GRPR expressed in human PC3 cells				Bioorg Med Chem Lett 18: 2424-7 (2008) Article DOI: 10.1016/j.bmcl.2008.02.051 BindingDB Entry DOI: 10.7270/Q2WM1F87
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM85484 (Bombesin) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:82.92,74.81,8.12,4.4,30.31,53.61,16.23,wD:93.101,39.52,62.69,102.104,34.35,(24.84,-22.59,;25.32,-21.13,;24.29,-19.98,;24.77,-18.52,;23.74,-17.37,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.24,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;27.75,-9.62,;29.09,-8.86,;28.77,-7.35,;27.24,-7.19,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.04,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.42,-7.18,;8.32,-8.42,;7.42,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;3.72,2.94,;5.7,4.72,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.67,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.74,6.63,;16.25,6.94,;17.28,5.8,;16.73,8.41,;14.19,9.24,;13.17,10.38,;11.66,10.07,;13.64,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.61,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.09,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.11,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.21,;10.01,17.9,;11.99,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.59,;13.46,20.15,;17.49,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)| Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.258	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Displacement of 125I[Tyr4]-bombesin from GRPR expressed in human PC3 cells				Bioorg Med Chem Lett 18: 2424-7 (2008) Article DOI: 10.1016/j.bmcl.2008.02.051 BindingDB Entry DOI: 10.7270/Q2WM1F87
					More data for this Ligand-Target Pair