Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'chau' and Initial = 'lq'   

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
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
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
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
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
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
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
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
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
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
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
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)	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
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)	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)	BDBM50522390 (CHEMBL4561019) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccccc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O4/c1-34(31-16-7-25(35)21-32(31)36)42-23-30(43-34)22-41-29-14-12-28(13-15-29)39-19-17-38(18-20-39)27-10-8-26(9-11-27)37-33(40)24-5-3-2-4-6-24/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40)/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
Smoothened homolog (Mus musculus)	BDBM50522389 (CHEMBL4438128) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccccc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O4/c1-34(31-16-7-25(35)21-32(31)36)42-23-30(43-34)22-41-29-14-12-28(13-15-29)39-19-17-38(18-20-39)27-10-8-26(9-11-27)37-33(40)24-5-3-2-4-6-24/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40)/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
Smoothened homolog (Mus musculus)	BDBM50522388 (CHEMBL4447193) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)Oc3ccccc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(31-16-7-24(35)21-32(31)36)42-23-30(44-34)22-41-28-14-12-27(13-15-28)39-19-17-38(18-20-39)26-10-8-25(9-11-26)37-33(40)43-29-5-3-2-4-6-29/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40)/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
Smoothened homolog (Mus musculus)	BDBM50522387 (CHEMBL4538569) Show SMILES C[C@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)Oc3ccccc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(31-16-7-24(35)21-32(31)36)42-23-30(44-34)22-41-28-14-12-27(13-15-28)39-19-17-38(18-20-39)26-10-8-25(9-11-26)37-33(40)43-29-5-3-2-4-6-29/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40)/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
Smoothened homolog (Mus musculus)	BDBM50522384 (CHEMBL4561378) 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	>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
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)	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)	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507785 (CHEMBL4587117) Show SMILES CC1(OCC(COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)-n2cnn(CCC(O)=O)c2=O)O1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C32H33Cl2N5O6/c1-32(28-11-2-22(33)18-29(28)34)44-20-27(45-32)19-43-26-9-7-24(8-10-26)37-16-14-36(15-17-37)23-3-5-25(6-4-23)38-21-35-39(31(38)42)13-12-30(40)41/h2-11,18,21,27H,12-17,19-20H2,1H3,(H,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507786 (CHEMBL4540110) Show SMILES CC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](C)(C2)c2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C37H37F2N3O4/c1-25(43)27-4-3-5-28(20-27)36(44)40-30-7-9-31(10-8-30)41-16-18-42(19-17-41)32-11-13-33(14-12-32)45-23-26-22-37(2,46-24-26)34-15-6-29(38)21-35(34)39/h3-15,20-21,26H,16-19,22-24H2,1-2H3,(H,40,44)/t26-,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507787 (CHEMBL4450683) Show SMILES CC[C@@H](C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](C)(C3)c3ccc(F)cc3F)cc2)c1=O |r| Show InChI InChI=1S/C34H39F2N5O3/c1-4-24(2)41-33(42)40(23-37-41)29-8-6-27(7-9-29)38-15-17-39(18-16-38)28-10-12-30(13-11-28)43-21-25-20-34(3,44-22-25)31-14-5-26(35)19-32(31)36/h5-14,19,23-25H,4,15-18,20-22H2,1-3H3/t24-,25-,34-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	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
Vitamin D3 receptor (Mus musculus)	BDBM50521014 (CHEMBL4459512) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CCC[C@]12C)Nc1cccc(O)c1)[C@H](C)CCCC(C)(C)O |r| Show InChI InChI=1S/C24H39NO2/c1-17(8-6-14-23(2,3)27)20-12-13-21-22(11-7-15-24(20,21)4)25-18-9-5-10-19(26)16-18/h5,9-10,16-17,20-22,25-27H,6-8,11-15H2,1-4H3/t17-,20-,21+,22+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521015 (CHEMBL4580825) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CCC[C@]12C)Nc1ccc(O)cc1)[C@H](C)CCCC(C)(C)O |r| Show InChI InChI=1S/C24H39NO2/c1-17(7-5-15-23(2,3)27)20-13-14-21-22(8-6-16-24(20,21)4)25-18-9-11-19(26)12-10-18/h9-12,17,20-22,25-27H,5-8,13-16H2,1-4H3/t17-,20-,21+,22+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521018 (LG-190178) Show SMILES CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1 Show InChI InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.70	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521019 (CHEMBL4449816) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CNc3ccc(O)cc3)CCC[C@]12C)[C@H](C)CCCC(C)(C)O |r| Show InChI InChI=1S/C25H41NO2/c1-18(7-5-15-24(2,3)28)22-13-14-23-19(8-6-16-25(22,23)4)17-26-20-9-11-21(27)12-10-20/h9-12,18-19,22-23,26-28H,5-8,13-17H2,1-4H3/t18-,19+,22-,23+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521012 (CHEMBL4522782) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CCC[C@]12C)OC(=O)c1cccc(O)c1)[C@H](C)CCCC(C)(C)O |r| Show InChI InChI=1S/C25H38O4/c1-17(8-6-14-24(2,3)28)20-12-13-21-22(11-7-15-25(20,21)4)29-23(27)18-9-5-10-19(26)16-18/h5,9-10,16-17,20-22,26,28H,6-8,11-15H2,1-4H3/t17-,20-,21+,22+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	400	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521013 (CHEBI:17933 | Calcifediol) Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O Show InChI InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521020 (CHEMBL4459996) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CCC[C@]12C)Nc1cccc(O)c1)[C@H](C)CCCC(C)(C)OC |r| Show InChI InChI=1S/C25H41NO2/c1-18(9-7-15-24(2,3)28-5)21-13-14-22-23(12-8-16-25(21,22)4)26-19-10-6-11-20(27)17-19/h6,10-11,17-18,21-23,26-27H,7-9,12-16H2,1-5H3/t18-,21-,22+,23+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	700	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521017 (CHEMBL4524451) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CNc3cccc(O)c3)CCC[C@]12C)[C@H](C)CCCC(C)(C)OC |r| Show InChI InChI=1S/C26H43NO2/c1-19(9-7-15-25(2,3)29-5)23-13-14-24-20(10-8-16-26(23,24)4)18-27-21-11-6-12-22(28)17-21/h6,11-12,17,19-20,23-24,27-28H,7-10,13-16,18H2,1-5H3/t19-,20+,23-,24+,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521016 (CHEMBL4438180) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CNc3cccc(O)c3)CCC[C@]12C)[C@H](C)CCCC(C)(C)O |r| Show InChI InChI=1S/C25H41NO2/c1-18(8-6-14-24(2,3)28)22-12-13-23-19(9-7-15-25(22,23)4)17-26-20-10-5-11-21(27)16-20/h5,10-11,16,18-19,22-23,26-28H,6-9,12-15,17H2,1-4H3/t18-,19+,22-,23+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50521021 (CHEMBL4439766) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@H](CCC[C@]12C)OC(=O)c1cccc(O)c1)[C@H](C)CCCC(C)(C)OC |r| Show InChI InChI=1S/C26H40O4/c1-18(9-7-15-25(2,3)29-5)21-13-14-22-23(12-8-16-26(21,22)4)30-24(28)19-10-6-11-20(27)17-19/h6,10-11,17-18,21-23,27H,7-9,12-16H2,1-5H3/t18-,21-,22+,23+,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Mus musculus)	BDBM50030475 (7-Dehydrocholesterol | CHEBI:28940 | Cholecalcifer...) Show SMILES [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C |r| Show InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis				Eur J Med Chem 162: 495-506 (2019) Article DOI: 10.1016/j.ejmech.2018.11.028 BindingDB Entry DOI: 10.7270/Q2RN3C88
					More data for this Ligand-Target Pair