Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'nam' and Initial = 'sj'   

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
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method				J Nat Prod 77: 2716-9 (2014) Article DOI: 10.1021/np500558b BindingDB Entry DOI: 10.7270/Q2Z32183
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50176956 (CHEMBL3815164) Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](C)NC=O)C(C)C)C(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O |r| Show InChI InChI=1S/C78H109BrN20O22S/c1-39(2)61(94-73(113)62(40(3)4)93-71(111)57-22-16-30-99(57)76(116)53(90-65(105)41(5)86-38-100)32-45-23-25-47(79)26-24-45)72(112)89-52(33-46-35-85-49-20-14-13-19-48(46)49)67(107)87-50(21-15-29-84-78(82)83)66(106)92-55(37-122(118,119)120)69(109)96-64-43(7)121-60(104)36-97(8)75(115)54(34-59(81)103)91-74(114)63(42(6)101)95-68(108)51(31-44-17-11-10-12-18-44)88-70(110)56(27-28-58(80)102)98(9)77(64)117/h10-14,17-20,23-26,35,38-43,50-57,61-64,85,101H,15-16,21-22,27-34,36-37H2,1-9H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,107)(H,88,110)(H,89,112)(H,90,105)(H,91,114)(H,92,106)(H,93,111)(H,94,113)(H,95,108)(H,96,109)(H4,82,83,84)(H,118,119,120)/t41-,42-,43-,50+,51-,52-,53+,54+,55-,56+,57+,61+,62-,63+,64+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Daegu-Gyeongbuk Medical Innovation Foundation Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase r...				J Nat Prod 79: 499-506 (2016) Article DOI: 10.1021/acs.jnatprod.5b00871 BindingDB Entry DOI: 10.7270/Q2KD20V0
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily B member 1 (Homo sapiens (Human))	BDBM50088573 (CHEMBL3577208) Show SMILES COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C1=C(c2c(C1=O)c(OC)c(C)cc2O)c1c(OC)cccc1OC |t:24| Show InChI InChI=1S/C36H34O10/c1-17-16-20(38)26(33(39)28-23(43-5)13-10-14-24(28)44-6)31(35(17)45-7)30-29(27-21(41-3)11-9-12-22(27)42-4)25-19(37)15-18(2)36(46-8)32(25)34(30)40/h9-16,37-38H,1-8H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of Kv2.1 channel in human INS1 cells assessed as inhibition of outward K+ current by electrophysiology/patch clamp technique				J Nat Prod 78: 363-7 (2015) Article DOI: 10.1021/np5007586 BindingDB Entry DOI: 10.7270/Q20P11R5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily B member 1 (Homo sapiens (Human))	BDBM50088572 (CHEMBL3577209) Show SMILES COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc(O)c1C(=O)c1c(OC)cccc1OC Show InChI InChI=1S/C36H36O11/c1-18-15-21(37)28(33(40)31-24(42-3)11-9-12-25(31)43-4)20(35(18)46-7)17-23(39)30-29(22(38)16-19(2)36(30)47-8)34(41)32-26(44-5)13-10-14-27(32)45-6/h9-16,37-38H,17H2,1-8H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of Kv2.1 channel in human INS1 cells assessed as inhibition of outward K+ current by electrophysiology/patch clamp technique				J Nat Prod 78: 363-7 (2015) Article DOI: 10.1021/np5007586 BindingDB Entry DOI: 10.7270/Q20P11R5
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50335908 (CHEMBL1668774 | tuberatolide B) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6]-1=[#6]-[#6@@H](-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]2([#6])[#8]-c3c(-[#6])cc(-[#8])cc3-[#6]=[#6]2)-[#8]-[#6]-1=O |r,c:27,t:6| Show InChI InChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226460 (12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin |...) Show SMILES C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H](COC4=O)[C@@]3(C)[C@H](O)C[C@H]21 |c:17| Show InChI InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50335909 (2'-epi-Tuberatolide B | CHEMBL1668775) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6]-1=[#6]-[#6@@H](-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]2([#6])[#8]-c3c(-[#6])cc(-[#8])cc3-[#6]=[#6]2)-[#8]-[#6]-1=O |r,c:27,t:6| Show InChI InChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50335907 (CHEMBL1668773 | tuberatolide A) Show SMILES [#6]-[#6](=O)-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6@H]-1-[#8]-[#6](=O)-[#6](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])=[#6]-1 |r,c:19| Show InChI InChI=1S/C18H26O3/c1-13(2)7-5-10-16-12-17(21-18(16)20)11-14(3)8-6-9-15(4)19/h7-8,12,17H,5-6,9-11H2,1-4H3/b14-8+/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226465 (CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...) Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10| Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50176910 (CHEMBL3814608) Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](C)NC=O)C(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O |r| Show InChI InChI=1S/C79H111BrN20O22S/c1-40(2)61(94-71(112)57-23-17-31-100(57)76(117)53(91-65(106)41(3)87-39-101)33-45-24-26-47(80)27-25-45)72(113)97-64(79(6,7)8)74(115)90-52(34-46-36-86-49-21-15-14-20-48(46)49)67(108)88-50(22-16-30-85-78(83)84)66(107)93-55(38-123(119,120)121)69(110)96-63-43(5)122-60(105)37-98(9)75(116)54(35-59(82)104)92-73(114)62(42(4)102)95-68(109)51(32-44-18-12-11-13-19-44)89-70(111)56(28-29-58(81)103)99(10)77(63)118/h11-15,18-21,24-27,36,39-43,50-57,61-64,86,102H,16-17,22-23,28-35,37-38H2,1-10H3,(H2,81,103)(H2,82,104)(H,87,101)(H,88,108)(H,89,111)(H,90,115)(H,91,106)(H,92,114)(H,93,107)(H,94,112)(H,95,109)(H,96,110)(H,97,113)(H4,83,84,85)(H,119,120,121)/t41-,42-,43-,50+,51-,52-,53+,54+,55-,56+,57+,61-,62+,63+,64-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Daegu-Gyeongbuk Medical Innovation Foundation Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase r...				J Nat Prod 79: 499-506 (2016) Article DOI: 10.1021/acs.jnatprod.5b00871 BindingDB Entry DOI: 10.7270/Q2KD20V0
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50335910 (CHEMBL1668776 | yezoquinolide) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]-[#6]-1=[#6]-[#6@@H](-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6](-[#6])=[#6]-[#6]-[#6]-2=[#6]-[#6](=O)-[#6]=[#6](-[#6])-[#6]-2=O)-[#8]-[#6]-1=O |r,w:17.17,t:6,19,23| Show InChI InChI=1S/C27H34O4/c1-18(2)8-6-11-23-17-25(31-27(23)30)14-20(4)10-7-9-19(3)12-13-22-16-24(28)15-21(5)26(22)29/h8,10,12,15-17,25H,6-7,9,11,13-14H2,1-5H3/b19-12?,20-10+/t25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50176963 (CHEMBL3814453) Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(CS(O)(=O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC=O)C(C)C)C(C)(C)C)C(C)OC(=O)CN(C)C(=O)C(CC(N)=O)NC1=O)C(C)O Show InChI InChI=1S/C79H112N20O22S/c1-41(2)61(93-71(111)57-28-20-32-99(57)76(116)53(34-46-23-15-12-16-24-46)90-65(105)42(3)86-40-100)72(112)96-64(79(6,7)8)74(114)89-52(35-47-37-85-49-26-18-17-25-48(47)49)67(107)87-50(27-19-31-84-78(82)83)66(106)92-55(39-122(118,119)120)69(109)95-63-44(5)121-60(104)38-97(9)75(115)54(36-59(81)103)91-73(113)62(43(4)101)94-68(108)51(33-45-21-13-11-14-22-45)88-70(110)56(29-30-58(80)102)98(10)77(63)117/h11-18,21-26,37,40-44,50-57,61-64,85,101H,19-20,27-36,38-39H2,1-10H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,107)(H,88,110)(H,89,114)(H,90,105)(H,91,113)(H,92,106)(H,93,111)(H,94,108)(H,95,109)(H,96,112)(H4,82,83,84)(H,118,119,120)/t42-,43-,44?,50+,51-,52-,53+,54+,55-,56+,57+,61-,62+,63?,64-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Daegu-Gyeongbuk Medical Innovation Foundation Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase r...				J Nat Prod 79: 499-506 (2016) Article DOI: 10.1021/acs.jnatprod.5b00871 BindingDB Entry DOI: 10.7270/Q2KD20V0
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50192927 (CHEMBL373765 | acetic acid (1R,5bS,11aS,13R,13aS,1...) Show SMILES CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](OC(C)=O)[C@]1(C)[C@H]3[C@H](O)OCC3=CCC21 |c:34| Show InChI InChI=1S/C29H44O6/c1-17(30)34-16-29-13-10-20-26(3,4)11-7-12-27(20,5)22(29)14-23(35-18(2)31)28(6)21(29)9-8-19-15-33-25(32)24(19)28/h8,20-25,32H,7,9-16H2,1-6H3/t20?,21?,22?,23-,24-,25-,27+,28-,29-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells				Bioorg Med Chem Lett 16: 5398-402 (2006) Article DOI: 10.1016/j.bmcl.2006.07.079 BindingDB Entry DOI: 10.7270/Q2H41S84
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50335911 ((R)-sargachromenol | CHEMBL1668777) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#8]-c2c(-[#6])cc(-[#8])cc2-[#6]=[#6]1)-[#6](-[#8])=O |r,c:27| Show InChI InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM21725 ((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...) Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20| Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells				Bioorg Med Chem Lett 16: 5398-402 (2006) Article DOI: 10.1016/j.bmcl.2006.07.079 BindingDB Entry DOI: 10.7270/Q2H41S84
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50335912 ((S)-sargachromenol | CHEMBL1668778) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-c2c(-[#6])cc(-[#8])cc2-[#6]=[#6]1)-[#6](-[#8])=O |r,c:27| Show InChI InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226461 (12-O-deacetyl-12-epi-19-O-methylscalarin | CHEMBL2...) Show SMILES CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12 |t:6| Show InChI InChI=1S/C26H40O4/c1-23(2)11-7-12-24(3)16(23)10-13-25(4)17-9-8-15-20(22(29-6)30-21(15)28)26(17,5)19(27)14-18(24)25/h8,16-20,22,27H,7,9-14H2,1-6H3/t16-,17-,18+,19+,20+,22+,24-,25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50192928 ((1R,5bR,11aS,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,1...) Show SMILES CO[C@@H]1OCC2=CCC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4C[C@@H](O)[C@]3(C)[C@@H]12 |t:5| Show InChI InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17?,18?,19?,20-,21-,22-,24+,25+,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells				Bioorg Med Chem Lett 16: 5398-402 (2006) Article DOI: 10.1016/j.bmcl.2006.07.079 BindingDB Entry DOI: 10.7270/Q2H41S84
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50192925 (((1R,5bS,11aS,13R,13aS,13bS)-1,13-dihydroxy-8,8,11...) Show SMILES CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](O)[C@]1(C)[C@H]3[C@H](O)OCC3=CCC21 |c:31| Show InChI InChI=1S/C27H42O5/c1-16(28)32-15-27-12-9-18-24(2,3)10-6-11-25(18,4)20(27)13-21(29)26(5)19(27)8-7-17-14-31-23(30)22(17)26/h7,18-23,29-30H,6,8-15H2,1-5H3/t18?,19?,20?,21-,22-,23-,25+,26-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells				Bioorg Med Chem Lett 16: 5398-402 (2006) Article DOI: 10.1016/j.bmcl.2006.07.079 BindingDB Entry DOI: 10.7270/Q2H41S84
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226463 ((5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5...) Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H](COC4=O)[C@@]3(C)[C@H](O)C[C@H]21 |r,c:16| Show InChI InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226465 (CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...) Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10| Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Daegu-Gyeongbuk Medical Innovation Foundation Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in HEK293 cells assessed as inhibition of GW4064-induced transactivation after 24 hrs by luciferase report...				J Nat Prod 79: 499-506 (2016) Article DOI: 10.1021/acs.jnatprod.5b00871 BindingDB Entry DOI: 10.7270/Q2KD20V0
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226465 (CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...) Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10| Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter g...				J Nat Prod 74: 90-4 (2011) Article DOI: 10.1021/np100489u BindingDB Entry DOI: 10.7270/Q2WH2QZV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50042944 ((E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-...) Show SMILES Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1 Show InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.				Bioorg Med Chem Lett 27: 3123-3126 (2017) Article DOI: 10.1016/j.bmcl.2017.05.035 BindingDB Entry DOI: 10.7270/Q2QR50K7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50036515 (CHEMBL3353567) Show SMILES CNc1ccccc1-c1nc(cs1)C(N)=O Show InChI InChI=1S/C11H11N3OS/c1-13-8-5-3-2-4-7(8)11-14-9(6-16-11)10(12)15/h2-6,13H,1H3,(H2,12,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method				J Nat Prod 77: 2716-9 (2014) Article DOI: 10.1021/np500558b BindingDB Entry DOI: 10.7270/Q2Z32183
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226462 (12-Episcalarin | 12-epi-scalarin | CHEMBL269105) Show SMILES CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3[C@H]([C@H](O)OC3=O)[C@@]12C |r,c:24| Show InChI InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50036514 (CHEMBL3353566) Show SMILES CNc1ccccc1-c1nc(cs1)C(=O)OC Show InChI InChI=1S/C12H12N2O2S/c1-13-9-6-4-3-5-8(9)11-14-10(7-17-11)12(15)16-2/h3-7,13H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method				J Nat Prod 77: 2716-9 (2014) Article DOI: 10.1021/np500558b BindingDB Entry DOI: 10.7270/Q2Z32183
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50192926 ((1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8...) Show SMILES CC1(C)CCC[C@@]2(C)C1CC[C@@]1(CO)C3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)CC21 |t:17| Show InChI InChI=1S/C25H40O4/c1-22(2)9-5-10-23(3)16(22)8-11-25(14-26)17-7-6-15-13-29-21(28)20(15)24(17,4)19(27)12-18(23)25/h6,16-21,26-28H,5,7-14H2,1-4H3/t16?,17?,18?,19-,20-,21-,23+,24-,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells				Bioorg Med Chem Lett 16: 5398-402 (2006) Article DOI: 10.1016/j.bmcl.2006.07.079 BindingDB Entry DOI: 10.7270/Q2H41S84
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50036516 (CHEMBL3353568) Show SMILES CNc1ccccc1-c1nc(cs1)C(O)=O Show InChI InChI=1S/C11H10N2O2S/c1-12-8-5-3-2-4-7(8)10-13-9(6-16-10)11(14)15/h2-6,12H,1H3,(H,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method				J Nat Prod 77: 2716-9 (2014) Article DOI: 10.1021/np500558b BindingDB Entry DOI: 10.7270/Q2Z32183
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226459 (12-O-deacetyl-12-epi-scalarin | CHEMBL399743) Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H]([C@H](O)OC4=O)[C@@]3(C)[C@H](O)C[C@H]21 |r,c:16| Show InChI InChI=1S/C25H38O4/c1-22(2)10-6-11-23(3)15(22)9-12-24(4)16-8-7-14-19(21(28)29-20(14)27)25(16,5)18(26)13-17(23)24/h7,15-19,21,26,28H,6,8-13H2,1-5H3/t15-,16-,17+,18+,19+,21+,23-,24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50192924 ((1R,5bR,11aS,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,1...) Show SMILES CC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C |t:24| Show InChI InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18?,19?,20?,21-,22-,23-,25+,26+,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells				Bioorg Med Chem Lett 16: 5398-402 (2006) Article DOI: 10.1016/j.bmcl.2006.07.079 BindingDB Entry DOI: 10.7270/Q2H41S84
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50226464 (12-O-deacetyl-12-epi-19-deoxy-22-hydroxyscalarin |...) Show SMILES C[C@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H](COC4=O)[C@@]3(C)[C@H](O)C[C@H]21 |c:17| Show InChI InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22+,23-,24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by ecdysone receptor response element-driven luciferase reporter assay				J Nat Prod 70: 1691-5 (2007) Article DOI: 10.1021/np070024k BindingDB Entry DOI: 10.7270/Q269739H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332462 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)30-11-18-13(2)25-20(29-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332463 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES CC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C22H20F3NO3SSe/c1-12-10-17(8-9-18(12)29-14(3)21(27)28)31-11-19-13(2)26-20(30-19)15-4-6-16(7-5-15)22(23,24)25/h4-10,14H,11H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332464 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES CCC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C23H22F3NO3SSe/c1-4-18(22(28)29)30-19-10-9-17(11-13(19)2)32-12-20-14(3)27-21(31-20)15-5-7-16(8-6-15)23(24,25)26/h5-11,18H,4,12H2,1-3H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	83.1	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332465 (2-methyl-2-(2-methyl-4-((4-methyl-2-(4-(trifluorom...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OC(C)(C)C(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C23H22F3NO3SSe/c1-13-11-17(9-10-18(13)30-22(3,4)21(28)29)32-12-19-14(2)27-20(31-19)15-5-7-16(8-6-15)23(24,25)26/h5-11H,12H2,1-4H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15.2	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332466 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F Show InChI InChI=1S/C21H17F4NO3SSe/c1-11-7-14(4-6-17(11)29-9-19(27)28)31-10-18-12(2)26-20(30-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	350	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332467 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES CC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(c(F)c2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C22H19F4NO3SSe/c1-11-8-15(5-7-18(11)30-13(3)21(28)29)32-10-19-12(2)27-20(31-19)14-4-6-16(17(23)9-14)22(24,25)26/h4-9,13H,10H2,1-3H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	39.4	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332468 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES CCC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(c(F)c2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C23H21F4NO3SSe/c1-4-18(22(29)30)31-19-8-6-15(9-12(19)2)33-11-20-13(3)28-21(32-20)14-5-7-16(17(24)10-14)23(25,26)27/h5-10,18H,4,11H2,1-3H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50332469 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OC(C)(C)C(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F Show InChI InChI=1S/C23H21F4NO3SSe/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)33-11-19-13(2)28-20(32-19)14-5-7-16(17(24)10-14)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	24.6	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332462 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)30-11-18-13(2)25-20(29-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.900	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332463 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES CC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C22H20F3NO3SSe/c1-12-10-17(8-9-18(12)29-14(3)21(27)28)31-11-19-13(2)26-20(30-19)15-4-6-16(7-5-15)22(23,24)25/h4-10,14H,11H2,1-3H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332464 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES CCC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C23H22F3NO3SSe/c1-4-18(22(28)29)30-19-10-9-17(11-13(19)2)32-12-20-14(3)27-21(31-20)15-5-7-16(8-6-15)23(24,25)26/h5-11,18H,4,12H2,1-3H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.20	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332465 (2-methyl-2-(2-methyl-4-((4-methyl-2-(4-(trifluorom...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OC(C)(C)C(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C23H22F3NO3SSe/c1-13-11-17(9-10-18(13)30-22(3,4)21(28)29)32-12-19-14(2)27-20(31-19)15-5-7-16(8-6-15)23(24,25)26/h5-11H,12H2,1-4H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.5	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332466 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F Show InChI InChI=1S/C21H17F4NO3SSe/c1-11-7-14(4-6-17(11)29-9-19(27)28)31-10-18-12(2)26-20(30-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332467 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES CC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(c(F)c2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C22H19F4NO3SSe/c1-11-8-15(5-7-18(11)30-13(3)21(28)29)32-10-19-12(2)27-20(31-19)14-4-6-16(17(23)9-14)22(24,25)26/h4-9,13H,10H2,1-3H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.5	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332468 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES CCC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(c(F)c2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C23H21F4NO3SSe/c1-4-18(22(29)30)31-19-8-6-15(9-12(19)2)33-11-20-13(3)28-21(32-20)14-5-7-16(17(24)10-14)23(25,26)27/h5-10,18H,4,11H2,1-3H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM50332469 (2-(4-((2-(3-fluoro-4-(trifluoromethyl)phenyl)-4-me...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OC(C)(C)C(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F Show InChI InChI=1S/C23H21F4NO3SSe/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)33-11-19-13(2)28-20(32-19)14-5-7-16(17(24)10-14)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.80	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50332462 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES Cc1nc(sc1C[Se]c1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)30-11-18-13(2)25-20(29-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50332463 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES CC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C22H20F3NO3SSe/c1-12-10-17(8-9-18(12)29-14(3)21(27)28)31-11-19-13(2)26-20(30-19)15-4-6-16(7-5-15)22(23,24)25/h4-10,14H,11H2,1-3H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50332464 (2-(2-methyl-4-((4-methyl-2-(4-(trifluoromethyl)phe...) Show SMILES CCC(Oc1ccc([Se]Cc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)cc1C)C(O)=O Show InChI InChI=1S/C23H22F3NO3SSe/c1-4-18(22(28)29)30-19-10-9-17(11-13(19)2)32-12-20-14(3)27-21(31-20)15-5-7-16(8-6-15)23(24,25)26/h5-11,18H,4,12H2,1-3H3,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 20: 7239-42 (2010) Article DOI: 10.1016/j.bmcl.2010.10.103 BindingDB Entry DOI: 10.7270/Q2SN0975
					More data for this Ligand-Target Pair

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