Compile Data Set for Download or QSAR

Found 187 hits with Last Name = 'greenlee' and Initial = 'ml'   

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 beta (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	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189077 ((+/-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,2...) Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18| Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189069 ((S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahyd...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2 |t:18| Show InChI InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499796 (CHEMBL3742110) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:34| Show InChI InChI=1S/C38H64N6O4/c1-22(2)24(5)33(6)16-17-35(8)25-12-13-28-34(7)19-47-21-38(28,26(25)14-15-36(35,9)29(33)31(45)46)18-27(44-42-32(39)41-43-44)30(34)48-20-37(10,40-11)23(3)4/h14,22-25,27-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,37+,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.99	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499806 (CHEMBL3740011) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33| Show InChI InChI=1S/C37H62N6O4/c1-21(2)23(5)32(6)15-16-34(8)24-11-12-27-33(7)18-46-20-37(27,25(24)13-14-35(34,9)28(32)30(44)45)17-26(43-41-31(38)40-42-43)29(33)47-19-36(10,39)22(3)4/h13,21-24,26-29H,11-12,14-20,39H2,1-10H3,(H2,38,41)(H,44,45)/t23-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+,37+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.05	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189067 ((S)-9a-butyl-6-trifluoromethyl-8,9,9a,10-tetrahydr...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)C(F)(F)F |c:18| Show InChI InChI=1S/C18H18F3N3O/c1-2-3-7-17-8-6-13(25)15(18(19,20)21)14(17)10-4-5-12-16(11(10)9-17)23-24-22-12/h4-5H,2-3,6-9H2,1H3,(H,22,23,24)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189078 ((S)(-)-9a-Butyl-6-ethyl-8,9,9a,10-tetrahydro-3H-1,...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:18| Show InChI InChI=1S/C19H23N3O/c1-3-5-9-19-10-8-16(23)12(4-2)17(19)13-6-7-15-18(14(13)11-19)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189082 ((S)(-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18| Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189080 ((S)(-)-6,9a-diethyl-8,9,9a,10-tetrahydro-3H-1,2,3-...) Show SMILES CCC1=C2c3ccc4nn[nH]c4c3C[C@]2(CC)CCC1=O |c:2| Show InChI InChI=1S/C17H19N3O/c1-3-10-14(21)7-8-17(4-2)9-12-11(15(10)17)5-6-13-16(12)19-20-18-13/h5-6H,3-4,7-9H2,1-2H3,(H,18,19,20)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499797 (CHEMBL3742052) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:35| Show InChI InChI=1S/C39H66N6O4/c1-12-41-38(11,24(4)5)21-49-31-28(45-43-33(40)42-44-45)19-39-22-48-20-35(31,8)29(39)14-13-26-27(39)15-16-37(10)30(32(46)47)34(7,25(6)23(2)3)17-18-36(26,37)9/h15,23-26,28-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.32	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189076 (9a-butyl-6-furan-2-yl-8,9,9a,10-tetrahydro-3H-1,2,...) Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(c1ccco1)C(=O)CC2 |t:18| Show InChI InChI=1S/C21H21N3O2/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499793 (CHEMBL3739474) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OC[C@](C)(N)C(C)C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:30| Show InChI InChI=1S/C38H63NO6/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-43-21-38(29,27(26)14-15-36(35,10)30(33)32(41)42)18-28(45-25(6)40)31(34)44-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,41,42)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.53	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189088 (9a-ethyl-6-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:3| Show InChI InChI=1S/C18H21N3O/c1-3-5-12-15(22)8-9-18(4-2)10-13-11(16(12)18)6-7-14-17(13)20-21-19-14/h6-7H,3-5,8-10H2,1-2H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189079 (9a-ethyl-6-(4-hydroxy-phenyl)-8,9,9a,10-tetrahydro...) Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)c1ccc(O)cc1 |c:16| Show InChI InChI=1S/C21H19N3O2/c1-2-21-10-9-17(26)18(12-3-5-13(25)6-4-12)19(21)14-7-8-16-20(15(14)11-21)23-24-22-16/h3-8,25H,2,9-11H2,1H3,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189083 ((S)(-)-9a-Ethyl-6-trifluoromethyl-8,9,9a,10-tetrah...) Show SMILES CC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)C(F)(F)F |c:16| Show InChI InChI=1S/C16H14F3N3O/c1-2-15-6-5-11(23)13(16(17,18)19)12(15)8-3-4-10-14(9(8)7-15)21-22-20-10/h3-4H,2,5-7H2,1H3,(H,20,21,22)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499808 (CHEMBL3741296) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36| Show InChI InChI=1S/C40H68N6O4/c1-12-19-42-39(11,25(4)5)22-50-32-29(46-44-34(41)43-45-46)20-40-23-49-21-36(32,8)30(40)14-13-27-28(40)15-16-38(10)31(33(47)48)35(7,26(6)24(2)3)17-18-37(27,38)9/h15,24-27,29-32,42H,12-14,16-23H2,1-11H3,(H2,41,44)(H,47,48)/t26-,27+,29-,30+,31-,32+,35-,36?,37-,38+,39+,40+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499809 (CHEMBL3741220) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@@](C)(C(C)C)N(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:35| Show InChI InChI=1S/C39H66N6O4/c1-23(2)25(5)34(6)17-18-36(8)26-13-14-29-35(7)20-48-22-39(29,27(26)15-16-37(36,9)30(34)32(46)47)19-28(45-42-33(40)41-43-45)31(35)49-21-38(10,24(3)4)44(11)12/h15,23-26,28-31H,13-14,16-22H2,1-12H3,(H2,40,42)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13.2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499807 (CHEMBL3740280) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:37| Show InChI InChI=1S/C41H70N6O4/c1-12-13-20-43-40(11,26(4)5)23-51-33-30(47-45-35(42)44-46-47)21-41-24-50-22-37(33,8)31(41)15-14-28-29(41)16-17-39(10)32(34(48)49)36(7,27(6)25(2)3)18-19-38(28,39)9/h16,25-28,30-33,43H,12-15,17-24H2,1-11H3,(H2,42,45)(H,48,49)/t27-,28+,30-,31+,32-,33+,36-,37?,38-,39+,40+,41+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14.1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189085 (6,9a-diethyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza-...) Show SMILES CCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:2| Show InChI InChI=1S/C17H19N3O/c1-3-10-14(21)7-8-17(4-2)9-12-11(15(10)17)5-6-13-16(12)19-20-18-13/h5-6H,3-4,7-9H2,1-2H3,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189072 (6-ethyl-9a-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCCC12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:17| Show InChI InChI=1S/C18H21N3O/c1-3-8-18-9-7-15(22)11(4-2)16(18)12-5-6-14-17(13(12)10-18)20-21-19-14/h5-6H,3-4,7-10H2,1-2H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499799 (CHEMBL3741985) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OC[C@@](C)(N)C(C)C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:30| Show InChI InChI=1S/C38H63NO6/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-43-21-38(29,27(26)14-15-36(35,10)30(33)32(41)42)18-28(45-25(6)40)31(34)44-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,41,42)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37-,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22.2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189071 (6,9a-dipropyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza...) Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CCC)CCC1=O |c:3| Show InChI InChI=1S/C19H23N3O/c1-3-5-13-16(23)8-10-19(9-4-2)11-14-12(17(13)19)6-7-15-18(14)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189087 (9a-ethyl-6-methyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(C)C(=O)CC2 |t:16| Show InChI InChI=1S/C16H17N3O/c1-3-16-7-6-13(20)9(2)14(16)10-4-5-12-15(11(10)8-16)18-19-17-12/h4-5H,3,6-8H2,1-2H3,(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499794 (CHEMBL3741163) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(C)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33| Show InChI InChI=1S/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-41-25(6)40-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189086 (9a-butyl-6-methyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(C)C(=O)CC2 |t:18| Show InChI InChI=1S/C18H21N3O/c1-3-4-8-18-9-7-15(22)11(2)16(18)12-5-6-14-17(13(12)10-18)20-21-19-14/h5-6H,3-4,7-10H2,1-2H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50189069 ((S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahyd...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2 |t:18| Show InChI InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189089 (6-bromo-9a-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:17| Show InChI InChI=1S/C16H16BrN3O/c1-2-6-16-7-5-12(21)14(17)13(16)9-3-4-11-15(10(9)8-16)19-20-18-11/h3-4H,2,5-8H2,1H3,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189081 (6-butyl-9a-ethyl-8,9,9a,10-tetrahydro-3H-1,2,3-tri...) Show SMILES CCCCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:4| Show InChI InChI=1S/C19H23N3O/c1-3-5-6-13-16(23)9-10-19(4-2)11-14-12(17(13)19)7-8-15-18(14)21-22-20-15/h7-8H,3-6,9-11H2,1-2H3,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499811 (CHEMBL3742174) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnnc3N)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33| Show InChI InChI=1S/C37H62N6O4/c1-21(2)23(5)32(6)15-16-34(8)24-11-12-27-33(7)18-46-20-37(27,25(24)13-14-35(34,9)28(32)30(44)45)17-26(43-31(38)40-41-42-43)29(33)47-19-36(10,39)22(3)4/h13,21-24,26-29H,11-12,14-20,39H2,1-10H3,(H,44,45)(H2,38,40,42)/t23-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+,37+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	56.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189070 (9a-butyl-6-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(CCC)C(=O)CC2 |t:18| Show InChI InChI=1S/C20H25N3O/c1-3-5-10-20-11-9-17(24)14(6-4-2)18(20)13-7-8-16-19(15(13)12-20)22-23-21-16/h7-8H,3-6,9-12H2,1-2H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189075 (6-bromo-9a-ethyl-8,9,9a,10-tetrahydro-3H-1,2,3-tri...) Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:16| Show InChI InChI=1S/C15H14BrN3O/c1-2-15-6-5-11(20)13(16)12(15)8-3-4-10-14(9(8)7-15)18-19-17-10/h3-4H,2,5-7H2,1H3,(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499805 (CHEMBL3741171) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnnc3C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33| Show InChI InChI=1S/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-25(6)40-41-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	71.9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499792 (CHEMBL3739756) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OCC(C)(C)N)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:28| Show InChI InChI=1S/C36H59NO6/c1-21(2)22(3)32(7)15-16-34(9)24-11-12-27-33(8)19-41-20-36(27,25(24)13-14-35(34,10)28(32)30(39)40)17-26(43-23(4)38)29(33)42-18-31(5,6)37/h13,21-22,24,26-29H,11-12,14-20,37H2,1-10H3,(H,39,40)/t22-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74.8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50189079 (9a-ethyl-6-(4-hydroxy-phenyl)-8,9,9a,10-tetrahydro...) Show SMILES CCC12Cc3c(ccc4nn[nH]c34)C1=C(C(=O)CC2)c1ccc(O)cc1 |c:16| Show InChI InChI=1S/C21H19N3O2/c1-2-21-10-9-17(26)18(12-3-5-13(25)6-4-12)19(21)14-7-8-16-20(15(14)11-21)23-24-22-16/h3-8,25H,2,9-11H2,1H3,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189068 (6-methyl-9a-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-t...) Show SMILES CCCC12Cc3c(ccc4nn[nH]c34)C1=C(C)C(=O)CC2 |t:17| Show InChI InChI=1S/C17H19N3O/c1-3-7-17-8-6-14(21)10(2)15(17)11-4-5-13-16(12(11)9-17)19-20-18-13/h4-5H,3,6-9H2,1-2H3,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499810 (CHEMBL3741086) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnnc3NC(C)=O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36| Show InChI InChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-33(41-25(6)46)42-43-44-45/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,42,44,46)/t24-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81.8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499804 (CHEMBL3740861) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OCCN)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:26| Show InChI InChI=1S/C34H55NO6/c1-20(2)21(3)30(5)13-14-32(7)23-9-10-26-31(6)18-39-19-34(26,17-25(41-22(4)36)28(31)40-16-15-35)24(23)11-12-33(32,8)27(30)29(37)38/h11,20-21,23,25-28H,9-10,12-19,35H2,1-8H3,(H,37,38)/t21-,23+,25-,26+,27-,28+,30-,31?,32-,33+,34+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81.9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499795 (CHEMBL3740165) Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(NC(C)=O)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36| Show InChI InChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-43-33(42-44-45)41-25(6)46/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,43,46)/t24-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	86.1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499787 (CHEMBL3740212) Show SMILES [H][C@@]1(O[C@H]2[C@@H](C[C@@]34COCC2(C)[C@]3([H])CC[C@@]2([H])C4=CC[C@@]3(C)[C@H](C(O)=O)[C@](C)(CC[C@]23C)[C@H](C)C(C)C)OC(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:21| Show InChI InChI=1S/C38H60O11/c1-19(2)20(3)34(5)13-14-36(7)22-9-10-26-35(6)17-46-18-38(26,23(22)11-12-37(36,8)30(34)32(44)45)15-24(47-21(4)40)31(35)49-33-29(43)28(42)27(41)25(16-39)48-33/h11,19-20,22,24-31,33,39,41-43H,9-10,12-18H2,1-8H3,(H,44,45)/t20-,22+,24-,25-,26+,27-,28+,29-,30-,31+,33+,34-,35?,36-,37+,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	86.6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50189077 ((+/-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,2...) Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18| Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50189078 ((S)(-)-9a-Butyl-6-ethyl-8,9,9a,10-tetrahydro-3H-1,...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:18| Show InChI InChI=1S/C19H23N3O/c1-3-5-9-19-10-8-16(23)12(4-2)17(19)13-6-7-15-18(14(13)11-19)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189084 ((R)(+)--9a-butyl-6-ethyl-8,9,9a,10-tetrahydro-3H-1...) Show SMILES CCCC[C@@]12Cc3c(ccc4nn[nH]c34)C1=C(CC)C(=O)CC2 |t:18| Show InChI InChI=1S/C19H23N3O/c1-3-5-9-19-10-8-16(23)12(4-2)17(19)13-6-7-15-18(14(13)11-19)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)/t19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	242	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Transglycosylase (Staphylococcus aureus)	BDBM50217283 (CHEMBL1626887) Show SMILES C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)c1ccc2C(=O)c3cc(C[N+]45CC[N+](CCO)(CC4)CC5)ccc3-c2c1 |c:6| Show InChI InChI=1S/C31H34N3O6/c1-18(36)27-26-16-23(28(31(39)40)32(26)30(27)38)20-3-5-22-24(15-20)21-4-2-19(14-25(21)29(22)37)17-34-9-6-33(7-10-34,8-11-34)12-13-35/h2-5,14-15,18,26-27,35-36H,6-13,16-17H2,1H3/q+1/p+1/t18-,26-,27-,33?,34?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	275	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against PBP2a receptor by competition analysis with [3H]benzylpenicillin using cell membrane fractions from the MRSA COL strain.				Bioorg Med Chem Lett 9: 3225-30 (1999) BindingDB Entry DOI: 10.7270/Q2KW5J62
					More data for this Ligand-Target Pair
Transglycosylase (Staphylococcus aureus)	BDBM50217275 (CHEMBL1626955) Show SMILES C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)c1ccc2C(=O)c3cc(C[N+]45CC[N+](C)(CC4)CC5)ccc3-c2c1 |c:6| Show InChI InChI=1S/C30H32N3O5/c1-17(34)26-25-15-22(27(30(37)38)31(25)29(26)36)19-4-6-21-23(14-19)20-5-3-18(13-24(20)28(21)35)16-33-10-7-32(2,8-11-33)9-12-33/h3-6,13-14,17,25-26,34H,7-12,15-16H2,1-2H3/q+1/p+1/t17-,25-,26-,32?,33?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	306	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against PBP2a receptor by competition analysis with [3H]benzylpenicillin using cell membrane fractions from the MRSA COL strain.				Bioorg Med Chem Lett 9: 3225-30 (1999) BindingDB Entry DOI: 10.7270/Q2KW5J62
					More data for this Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit (Candida albicans)	BDBM50499801 (CHEMBL3740840) Show SMILES [H][C@@]1(O[C@H]2[C@@H](C[C@@]34COCC2(C)[C@]3([H])CC[C@@]2([H])C4=CC[C@@]3(C)[C@H](C(O)=O)[C@](C)(CC[C@]23C)[C@H](C)C(C)C)n2cncn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:21| Show InChI InChI=1S/C38H59N3O9/c1-20(2)21(3)34(4)12-13-36(6)22-8-9-26-35(5)16-48-17-38(26,23(22)10-11-37(36,7)30(34)32(46)47)14-24(41-19-39-18-40-41)31(35)50-33-29(45)28(44)27(43)25(15-42)49-33/h10,18-22,24-31,33,42-45H,8-9,11-17H2,1-7H3,(H,46,47)/t21-,22+,24-,25-,26+,27-,28+,29-,30-,31+,33+,34-,35?,36-,37+,38+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	341	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs				Bioorg Med Chem Lett 25: 5813-8 (2015) Article DOI: 10.1016/j.bmcl.2015.10.011 BindingDB Entry DOI: 10.7270/Q2DF6V64
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50189071 (6,9a-dipropyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza...) Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CCC)CCC1=O |c:3| Show InChI InChI=1S/C19H23N3O/c1-3-5-13-16(23)8-10-19(9-4-2)11-14-12(17(13)19)6-7-15-18(14)21-22-20-15/h6-7H,3-5,8-11H2,1-2H3,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	344	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50189088 (9a-ethyl-6-propyl-8,9,9a,10-tetrahydro-3H-1,2,3-tr...) Show SMILES CCCC1=C2c3ccc4nn[nH]c4c3CC2(CC)CCC1=O |c:3| Show InChI InChI=1S/C18H21N3O/c1-3-5-12-15(22)8-9-18(4-2)10-13-11(16(12)18)6-7-14-17(13)20-21-19-14/h6-7H,3-5,8-10H2,1-2H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	352	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Transglycosylase (Staphylococcus aureus)	BDBM50217301 (CHEMBL1626950) Show SMILES CC[N+]12CC[N+](Cc3ccc-4c(c3)C(=O)c3ccc(cc-43)C3=C(N4[C@H](C3)[C@@H]([C@@H](C)O)C4=O)C(O)=O)(CC1)CC2 |t:24| Show InChI InChI=1S/C31H34N3O5/c1-3-33-8-11-34(12-9-33,13-10-33)17-19-4-6-21-24-15-20(5-7-22(24)29(36)25(21)14-19)23-16-26-27(18(2)35)30(37)32(26)28(23)31(38)39/h4-7,14-15,18,26-27,35H,3,8-13,16-17H2,1-2H3/q+1/p+1/t18-,26-,27-,33?,34?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	416	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against PBP2a receptor by competition analysis with [3H]benzylpenicillin using cell membrane fractions from the MRSA COL strain.				Bioorg Med Chem Lett 9: 3225-30 (1999) BindingDB Entry DOI: 10.7270/Q2KW5J62
					More data for this Ligand-Target Pair
Transglycosylase (Staphylococcus aureus)	BDBM50217255 (CHEMBL1626901) Show SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)c1ccc2C(=O)c3cc(C[N+]45CC[N+](CC(=O)Nc6ccccn6)(CC4)CC5)ccc3-c2c1 |c:7| Show InChI InChI=1S/C37H37N5O6/c1-21-31(34(37(47)48)40-33(21)32(22(2)43)36(40)46)24-7-9-26-27(18-24)25-8-6-23(17-28(25)35(26)45)19-41-11-14-42(15-12-41,16-13-41)20-30(44)39-29-5-3-4-10-38-29/h3-10,17-18,21-22,32-33,43H,11-16,19-20H2,1-2H3/p+2/t21-,22+,32+,33+,41?,42?/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against PBP2a receptor by competition analysis with [3H]benzylpenicillin using cell membrane fractions from the MRSA COL strain.				Bioorg Med Chem Lett 9: 3225-30 (1999) BindingDB Entry DOI: 10.7270/Q2KW5J62
					More data for this Ligand-Target Pair

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