Compile Data Set for Download or QSAR

Found 133 hits with Last Name = 'rooney' and Initial = 'mt'   

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
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495454 (CHEMBL3108923) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495447 (CHEMBL3108925) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495454 (CHEMBL3108923) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP2 BIR3 domain (I235 to A336) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495451 (CHEMBL3108827) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR2 domain (R214 to P260) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50113978 (CHEMBL3605543) Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccncc1 |r| Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)22-16(24)11(2)23-27(25,26)13-6-8-21-9-7-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495446 (CHEMBL3108924) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23+,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495447 (CHEMBL3108925) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50114058 (CHEMBL3605528) Show SMILES CCn1c(nc2cnccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-8-9-18-10-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50495441 (CHEMBL3108926) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22+,23+,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged cIAP1 BIR3 domain (L250 to G350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50239422 (CHEMBL234346) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(O)=O |r| Show InChI InChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GST-tagged XIAP BIR3 domain (unknown origin)-biotinylated Smac 7-mer peptide interaction by fluorescent microvolume assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495446 (CHEMBL3108924) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22-,23+,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50113995 (CHEMBL3605542) Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccnc1 |r| Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (Homo sapiens (Human))	BDBM50113995 (CHEMBL3605542) Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccnc1 |r| Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50114058 (CHEMBL3605528) Show SMILES CCn1c(nc2cnccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-8-9-18-10-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	910	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50495441 (CHEMBL3108926) Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@@H](CCc2ccccc12)OCC#C)C(C)(C)C |r| Show InChI InChI=1S/C28H40N4O4/c1-7-17-36-22-15-14-19-11-8-9-12-20(19)23(22)30-26(34)21-13-10-16-32(21)27(35)24(28(3,4)5)31-25(33)18(2)29-6/h1,8-9,11-12,18,21-24,29H,10,13-17H2,2-6H3,(H,30,34)(H,31,33)/t18-,21-,22+,23+,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay				J Med Chem 56: 9897-919 (2013) Article DOI: 10.1021/jm401075x BindingDB Entry DOI: 10.7270/Q23T9M6C
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50113980 (CHEMBL3605557) Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 58: 7057-75 (2015) Article DOI: 10.1021/acs.jmedchem.5b01078 BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069633 (CHEMBL3402541) Show SMILES Cc1cnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C Show InChI InChI=1S/C19H20ClN3O2S/c1-14-13-21-19(23(14)2)18(12-15-6-4-3-5-7-15)22-26(24,25)17-10-8-16(20)9-11-17/h3-11,13,18,22H,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.61E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069634 (CHEMBL3402542) Show SMILES CCc1onc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)c1CC Show InChI InChI=1S/C15H19ClN2O3S/c1-4-13-14(5-2)21-17-15(13)10(3)18-22(19,20)12-8-6-11(16)7-9-12/h6-10,18H,4-5H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.03E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069635 (CHEMBL3402543) Show SMILES CCc1snc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)c1CC Show InChI InChI=1S/C15H19ClN2O2S2/c1-4-13-14(5-2)21-17-15(13)10(3)18-22(19,20)12-8-6-11(16)7-9-12/h6-10,18H,4-5H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	720	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069636 (CHEMBL3402544) Show SMILES CCc1[nH]nc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)c1CC Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	310	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069637 (CHEMBL3402545) Show SMILES CCc1nnc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC Show InChI InChI=1S/C14H19ClN4O2S/c1-4-13-16-17-14(19(13)5-2)10(3)18-22(20,21)12-8-6-11(15)7-9-12/h6-10,18H,4-5H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	410	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069638 (CHEMBL3402546) Show SMILES CCc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC |r| Show InChI InChI=1S/C14H19ClN4O2S/c1-4-13-16-17-14(19(13)5-2)10(3)18-22(20,21)12-8-6-11(15)7-9-12/h6-10,18H,4-5H2,1-3H3/t10-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	250	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069639 (CHEMBL3402547) Show SMILES CCc1nnc([C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC |r| Show InChI InChI=1S/C14H19ClN4O2S/c1-4-13-16-17-14(19(13)5-2)10(3)18-22(20,21)12-8-6-11(15)7-9-12/h6-10,18H,4-5H2,1-3H3/t10-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069640 (CHEMBL3402527) Show SMILES Cn1c(nnc1C(F)(F)F)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H16ClF3N4O2S/c1-26-16(23-24-17(26)18(20,21)22)15(11-12-5-3-2-4-6-12)25-29(27,28)14-9-7-13(19)8-10-14/h2-10,15,25H,11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.17E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069641 (CHEMBL3402528) Show SMILES CCn1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN4O2S/c1-3-24-14(2)21-22-19(24)18(13-15-7-5-4-6-8-15)23-27(25,26)17-11-9-16(20)10-12-17/h4-12,18,23H,3,13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069660 (CHEMBL3402529) Show SMILES CCCn1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H23ClN4O2S/c1-3-13-25-15(2)22-23-20(25)19(14-16-7-5-4-6-8-16)24-28(26,27)18-11-9-17(21)10-12-18/h4-12,19,24H,3,13-14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.69E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069661 (CHEMBL3402530) Show SMILES CC(C)n1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H23ClN4O2S/c1-14(2)25-15(3)22-23-20(25)19(13-16-7-5-4-6-8-16)24-28(26,27)18-11-9-17(21)10-12-18/h4-12,14,19,24H,13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.34E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069662 (CHEMBL3402531) Show SMILES Cc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1Cc1ccccc1 Show InChI InChI=1S/C24H23ClN4O2S/c1-18-26-27-24(29(18)17-20-10-6-3-7-11-20)23(16-19-8-4-2-5-9-19)28-32(30,31)22-14-12-21(25)13-15-22/h2-15,23,28H,16-17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069663 (CHEMBL3402532) Show SMILES CCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1CC Show InChI InChI=1S/C20H23ClN4O2S/c1-3-19-22-23-20(25(19)4-2)18(14-15-8-6-5-7-9-15)24-28(26,27)17-12-10-16(21)11-13-17/h5-13,18,24H,3-4,14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069669 (CHEMBL3402533) Show SMILES CCn1c(C)nnc1C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H20ClFN4O2S/c1-3-25-13(2)22-23-19(25)18(12-14-4-8-16(21)9-5-14)24-28(26,27)17-10-6-15(20)7-11-17/h4-11,18,24H,3,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	490	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069670 (CHEMBL3402534) Show SMILES CCn1c(C)nnc1C(Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H20ClN5O2S/c1-3-24-13(2)21-22-18(24)17(11-14-5-4-10-20-12-14)23-27(25,26)16-8-6-15(19)7-9-16/h4-10,12,17,23H,3,11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.37E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069671 (CHEMBL3402535) Show SMILES CCn1c(C)nnc1C(CC=C)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H19ClN4O2S/c1-4-6-14(15-18-17-11(3)20(15)5-2)19-23(21,22)13-9-7-12(16)8-10-13/h4,7-10,14,19H,1,5-6H2,2-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.25E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069672 (CHEMBL3402536) Show SMILES CCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC Show InChI InChI=1S/C15H21ClN4O2S/c1-4-6-14(15-18-17-11(3)20(15)5-2)19-23(21,22)13-9-7-12(16)8-10-13/h7-10,14,19H,4-6H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.19E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50069674 (CHEMBL3402537) Show SMILES CCn1c(C)nnc1C(CC1CC1)NS(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C16H21ClN4O2S/c1-3-21-11(2)18-19-16(21)15(10-12-4-5-12)20-24(22,23)14-8-6-13(17)7-9-14/h6-9,12,15,20H,3-5,10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.69E+3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arres...				Bioorg Med Chem Lett 25: 2041-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.095 BindingDB Entry DOI: 10.7270/Q22F7Q3D
					More data for this Ligand-Target Pair

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