Compile Data Set for Download or QSAR

Found 220 hits with Last Name = 'teske' and Initial = 'ka'   

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
Polycomb protein EED (Homo sapiens (Human))	BDBM50241662 (CHEMBL4104741) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of GST-tagged EED (unknown origin) after 1 hr by OG(488) as probe-based TR-FRET analysis				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522394 (CHEMBL4472296) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)NN)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C28H31Cl2N5O4/c1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31/h2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36)/t24-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50011478 (ITRAZOLE) Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522382 (CHEMBL4450586) Show SMILES CC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](C)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C36H35Cl2N3O5/c1-24(42)25-4-3-5-26(20-25)35(43)39-28-7-9-29(10-8-28)40-16-18-41(19-17-40)30-11-13-31(14-12-30)44-22-32-23-45-36(2,46-32)33-15-6-27(37)21-34(33)38/h3-15,20-21,32H,16-19,22-23H2,1-2H3,(H,39,43)/t32-,36+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 1 (Homo sapiens)	BDBM50282169 (CHEBI:3507 | Cefsulodin) Show SMILES [H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S([O-])(=O)=O)C(O)=O |c:15| Show InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of L3MBTL1 (unknown origin) by AlphaScreen assay				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522397 (CHEMBL4440172) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)NN)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C28H31Cl2N5O4/c1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31/h2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36)/t24-,28-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522400 (CHEMBL4562342) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)-n2cn[nH]c2=O)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C29H29Cl2N5O4/c1-29(26-11-2-20(30)16-27(26)31)39-18-25(40-29)17-38-24-9-7-22(8-10-24)35-14-12-34(13-15-35)21-3-5-23(6-4-21)36-19-32-33-28(36)37/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,33,37)/t25-,29-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O |r| Show InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522393 (CHEMBL4572598) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3cccc(O)c3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(31-14-5-24(35)20-32(31)36)43-22-30(44-34)21-42-29-12-10-27(11-13-29)39-17-15-38(16-18-39)26-8-6-25(7-9-26)37-33(41)23-3-2-4-28(40)19-23/h2-14,19-20,30,40H,15-18,21-22H2,1H3,(H,37,41)/t30-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522373 (CHEMBL4472335) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3cccnc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C33H32Cl2N4O4/c1-33(30-13-4-24(34)19-31(30)35)42-22-29(43-33)21-41-28-11-9-27(10-12-28)39-17-15-38(16-18-39)26-7-5-25(6-8-26)37-32(40)23-3-2-14-36-20-23/h2-14,19-20,29H,15-18,21-22H2,1H3,(H,37,40)/t29-,33+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522396 (CHEMBL4447164) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3cccc(O)c3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(31-14-5-24(35)20-32(31)36)43-22-30(44-34)21-42-29-12-10-27(11-13-29)39-17-15-38(16-18-39)26-8-6-25(7-9-26)37-33(41)23-3-2-4-28(40)19-23/h2-14,19-20,30,40H,15-18,21-22H2,1H3,(H,37,41)/t30-,34-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522372 (CHEMBL4473575) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)-n2cn[nH]c2=O)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C29H29Cl2N5O4/c1-29(26-11-2-20(30)16-27(26)31)39-18-25(40-29)17-38-24-9-7-22(8-10-24)35-14-12-34(13-15-35)21-3-5-23(6-4-21)36-19-32-33-28(36)37/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,33,37)/t25-,29+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522380 (CHEMBL4562519) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)[N+]([O-])=O)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C27H27Cl2N3O5/c1-27(25-11-2-19(28)16-26(25)29)36-18-24(37-27)17-35-23-9-7-21(8-10-23)31-14-12-30(13-15-31)20-3-5-22(6-4-20)32(33)34/h2-11,16,24H,12-15,17-18H2,1H3/t24-,27+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 1 (Homo sapiens)	BDBM60983 ((E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5...) Show SMILES COc1cc(\C=C(/C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O Show InChI InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3/b11-4+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	282	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of L3MBTL1 (unknown origin) by AlphaScreen assay				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522391 (CHEMBL4462158) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)[N+]([O-])=O)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C27H27Cl2N3O5/c1-27(25-11-2-19(28)16-26(25)29)36-18-24(37-27)17-35-23-9-7-21(8-10-23)31-14-12-30(13-15-31)20-3-5-22(6-4-20)32(33)34/h2-11,16,24H,12-15,17-18H2,1H3/t24-,27-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase 2A (Homo sapiens (Human))	BDBM50164787 (CHEMBL3798088) Show SMILES CC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C |r| Show InChI InChI=1S/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/t20-,21-,22+,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant SUMO-tagged MLL1 (unknown origin) by histone methyl transferase assay				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522379 (CHEMBL4583477) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(N)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C27H29Cl2N3O3/c1-27(25-11-2-19(28)16-26(25)29)34-18-24(35-27)17-33-23-9-7-22(8-10-23)32-14-12-31(13-15-32)21-5-3-20(30)4-6-21/h2-11,16,24H,12-15,17-18,30H2,1H3/t24-,27+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Protein argonaute-2 (Homo sapiens)	BDBM50608342 (CHEMBL4439201) Show SMILES OC(=O)C1=CC(C=CC1=O)C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O |c:6,t:3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Protein argonaute-2 (Homo sapiens)	BDBM50179360 (CHEMBL3040216) Show SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11| Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522374 (CHEMBL4471156) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(N)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C27H29Cl2N3O3/c1-27(25-11-2-19(28)16-26(25)29)34-18-24(35-27)17-33-23-9-7-22(8-10-23)32-14-12-31(13-15-32)21-5-3-20(30)4-6-21/h2-11,16,24H,12-15,17-18,30H2,1H3/t24-,27-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Protein argonaute-2 (Homo sapiens)	BDBM81264 (5-(2-aminoethyl)benzene-1,2,4-triol;hydrobromide |...) Show SMILES NCCc1cc(O)c(O)cc1O Show InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	1.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50282161 (CHEMBL4175336) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O |r| Show InChI InChI=1S/C32H53N7O6/c1-21(2)18-25(28(33)41)36-31(44)26(19-22-12-7-6-8-13-22)37-30(43)24(14-9-10-17-39(3,4)5)35-32(45)27(20-40)38-29(42)23-15-11-16-34-23/h6-8,12-13,21,23-27,34,40H,9-11,14-20H2,1-5H3,(H5-,33,35,36,37,38,41,42,43,44,45)/p+1/t23-,24-,25-,26-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by 3-FAM labelled fluor...				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50282163 (CHEMBL4171889) Show SMILES [H][C@]12C[C@H](N[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C34H56N6O4/c1-22(2)19-28(31(35)41)38-33(43)29(20-24-13-7-6-8-14-24)39-32(42)27(17-11-12-18-40(5)23(3)4)37-34(44)30-21-25-15-9-10-16-26(25)36-30/h6-8,13-14,22-23,25-30,36H,9-12,15-21H2,1-5H3,(H2,35,41)(H,37,44)(H,38,43)(H,39,42)/t25-,26-,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.74E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by 3-FAM labelled fluor...				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522385 (CHEMBL4455409) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccccc3O)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(30-15-6-23(35)20-31(30)36)43-22-28(44-34)21-42-27-13-11-26(12-14-27)39-18-16-38(17-19-39)25-9-7-24(8-10-25)37-33(41)29-4-2-3-5-32(29)40/h2-15,20,28,40H,16-19,21-22H2,1H3,(H,37,41)/t28-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50139645 (CHEBI:47828 | CHEMBL3544529) Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O |r| Show InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coac...				Eur J Med Chem 109: 238-46 (2016) Article DOI: 10.1016/j.ejmech.2016.01.002 BindingDB Entry DOI: 10.7270/Q21N82ZW
					More data for this Ligand-Target Pair
Protein lin-28 homolog A (Homo sapiens)	BDBM367675 (N,N,N′,N′-Tetrakis(2-pyridinylmethyl)-...) Show SMILES C(CN(Cc1ccccn1)Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1 Show InChI InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50139647 (CHEMBL3764957) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |r| Show InChI InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coac...				Eur J Med Chem 109: 238-46 (2016) Article DOI: 10.1016/j.ejmech.2016.01.002 BindingDB Entry DOI: 10.7270/Q21N82ZW
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522386 (CHEMBL4543531) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccc(O)cc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(31-15-4-24(35)20-32(31)36)43-22-30(44-34)21-42-29-13-9-27(10-14-29)39-18-16-38(17-19-39)26-7-5-25(6-8-26)37-33(41)23-2-11-28(40)12-3-23/h2-15,20,30,40H,16-19,21-22H2,1H3,(H,37,41)/t30-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50282157 (CHEMBL4161291) Show SMILES [H][C@]12C[C@H](N[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1 |r| Show InChI InChI=1S/C33H53N5O3/c1-24(2)37(3)19-13-10-18-28(35-32(40)29-23-26-16-8-9-17-27(26)34-29)31(39)36-30(22-25-14-6-4-7-15-25)33(41)38-20-11-5-12-21-38/h4,6-7,14-15,24,26-30,34H,5,8-13,16-23H2,1-3H3,(H,35,40)(H,36,39)/t26-,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.87E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells after 30 mins by 3-FAM labelled fluor...				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522375 (CHEMBL4473720) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccccn3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C33H32Cl2N4O4/c1-33(29-14-5-23(34)20-30(29)35)42-22-28(43-33)21-41-27-12-10-26(11-13-27)39-18-16-38(17-19-39)25-8-6-24(7-9-25)37-32(40)31-4-2-3-15-36-31/h2-15,20,28H,16-19,21-22H2,1H3,(H,37,40)/t28-,33+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Protein lin-28 homolog A (Homo sapiens)	BDBM50608339 (CHEMBL4556019) Show SMILES CC1(C)Oc2cc(N3CCN(CC3)C(=O)OCc3ccccc3)c(cc2-c2c1cnn2-c1ccc(cc1)C(O)=O)[N+]([O-])=O Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522377 (CHEMBL4571341) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3cccnc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C33H32Cl2N4O4/c1-33(30-13-4-24(34)19-31(30)35)42-22-29(43-33)21-41-28-11-9-27(10-12-28)39-17-15-38(16-18-39)26-7-5-25(6-8-26)37-32(40)23-3-2-14-36-20-23/h2-14,19-20,29H,15-18,21-22H2,1H3,(H,37,40)/t29-,33-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50236893 (CHEBI:15664 | CHEMBL145233) Show SMILES C\C(CO)=C/COP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 R499A mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50522399 (CHEMBL4456292) Show SMILES COc1cccc(c1)C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](C)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C35H35Cl2N3O5/c1-35(32-15-6-25(36)21-33(32)37)44-23-31(45-35)22-43-29-13-11-28(12-14-29)40-18-16-39(17-19-40)27-9-7-26(8-10-27)38-34(41)24-4-3-5-30(20-24)42-2/h3-15,20-21,31H,16-19,22-23H2,1-2H3,(H,38,41)/t31-,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Protein lin-28 homolog A (Homo sapiens)	BDBM50608340 (CHEMBL1314668) Show SMILES [H][C@]12CC=C[C@@]1([H])c1cccc(OCC)c1N[C@H]2c1ccc(cc1)C(O)=O |c:3| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50516697 (CHEMBL4302450) Show SMILES C\C(CO)=C/CCP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.87E+3	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) measur...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50516697 (CHEMBL4302450) Show SMILES C\C(CO)=C/CCP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.87E+3	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 B30.2 domain (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein lin-28 homolog A (Homo sapiens)	BDBM50468906 (CHEMBL1733963) Show SMILES CN(C(C)=O)c1cccc(c1)-c1ccc2nnc(C)n2n1 Show InChI InChI=1S/C15H15N5O/c1-10-16-17-15-8-7-14(18-20(10)15)12-5-4-6-13(9-12)19(3)11(2)21/h4-9H,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Chromobox protein homolog 7 (Homo sapiens (Human))	BDBM50179360 (CHEMBL3040216) Show SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11| Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Cbx7 (unknown origin) using FITC-labeled SETDB1-K1170me3 peptide as probe by fluorescence polarization assay				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Butyrophilin subfamily 3 member A1 (Homo sapiens (Human))	BDBM50236893 (CHEBI:15664 | CHEMBL145233) Show SMILES C\C(CO)=C/COP(O)(=O)OP(O)(O)=O Show InChI InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
Western Michigan University Curated by ChEMBL					Assay Description Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 W421A mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60...				J Med Chem 62: 6814-6823 (2019) Article DOI: 10.1021/acs.jmedchem.9b00825 BindingDB Entry DOI: 10.7270/Q2N87F5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50522371 (CHEMBL4565311) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccccc3O)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(30-15-6-23(35)20-31(30)36)43-22-28(44-34)21-42-27-13-11-26(12-14-27)39-18-16-38(17-19-39)25-9-7-24(8-10-25)37-33(41)29-4-2-3-5-32(29)40/h2-15,20,28,40H,16-19,21-22H2,1H3,(H,37,41)/t28-,34-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522392 (CHEMBL4530520) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccncc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C33H32Cl2N4O4/c1-33(30-11-2-24(34)20-31(30)35)42-22-29(43-33)21-41-28-9-7-27(8-10-28)39-18-16-38(17-19-39)26-5-3-25(4-6-26)37-32(40)23-12-14-36-15-13-23/h2-15,20,29H,16-19,21-22H2,1H3,(H,37,40)/t29-,33+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522395 (CHEMBL4553424) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C38H35Cl2N3O4/c1-38(35-17-8-29(39)23-36(35)40)46-25-34(47-38)24-45-33-15-13-32(14-16-33)43-20-18-42(19-21-43)31-11-9-30(10-12-31)41-37(44)28-7-6-26-4-2-3-5-27(26)22-28/h2-17,22-23,34H,18-21,24-25H2,1H3,(H,41,44)/t34-,38-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522376 (CHEMBL4448878) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccncc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C33H32Cl2N4O4/c1-33(30-11-2-24(34)20-31(30)35)42-22-29(43-33)21-41-28-9-7-27(8-10-28)39-18-16-38(17-19-39)26-5-3-25(4-6-26)37-32(40)23-12-14-36-15-13-23/h2-15,20,29H,16-19,21-22H2,1H3,(H,37,40)/t29-,33-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522378 (CHEMBL4464304) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccccn3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C33H32Cl2N4O4/c1-33(29-14-5-23(34)20-30(29)35)42-22-28(43-33)21-41-27-12-10-26(11-13-27)39-18-16-38(17-19-39)25-8-6-24(7-9-25)37-32(40)31-4-2-3-15-36-31/h2-15,20,28H,16-19,21-22H2,1H3,(H,37,40)/t28-,33-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522401 (CHEMBL4541851) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccoc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C32H31Cl2N3O5/c1-32(29-11-2-23(33)18-30(29)34)41-21-28(42-32)20-40-27-9-7-26(8-10-27)37-15-13-36(14-16-37)25-5-3-24(4-6-25)35-31(38)22-12-17-39-19-22/h2-12,17-19,28H,13-16,20-21H2,1H3,(H,35,38)/t28-,32+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522398 (CHEMBL4551142) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C38H35Cl2N3O4/c1-38(35-17-8-29(39)23-36(35)40)46-25-34(47-38)24-45-33-15-13-32(14-16-33)43-20-18-42(19-21-43)31-11-9-30(10-12-31)41-37(44)28-7-6-26-4-2-3-5-27(26)22-28/h2-17,22-23,34H,18-21,24-25H2,1H3,(H,41,44)/t34-,38+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5A (Homo sapiens (Human))	BDBM50058655 (1,1',1'',1'''-[disulfanediylbis(carbonothioylnitri...) Show SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC Show InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of JARID1A PHD finger domain (unknown origin)				Eur J Med Chem 136: 14-35 (2017) Article DOI: 10.1016/j.ejmech.2017.04.047 BindingDB Entry DOI: 10.7270/Q2F76G3G
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522381 (CHEMBL4466705) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccsc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C32H31Cl2N3O4S/c1-32(29-11-2-23(33)18-30(29)34)40-20-28(41-32)19-39-27-9-7-26(8-10-27)37-15-13-36(14-16-37)25-5-3-24(4-6-25)35-31(38)22-12-17-42-21-22/h2-12,17-18,21,28H,13-16,19-20H2,1H3,(H,35,38)/t28-,32+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50522383 (CHEMBL4556073) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H32Cl3N3O4/c1-34(31-14-5-25(36)20-32(31)37)43-22-30(44-34)21-42-29-12-10-28(11-13-29)40-17-15-39(16-18-40)27-8-6-26(7-9-27)38-33(41)23-3-2-4-24(35)19-23/h2-14,19-20,30H,15-18,21-22H2,1H3,(H,38,41)/t30-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair

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