Compile Data Set for Download or QSAR

Found 4473 hits with Last Name = 'shaw' and Initial = 'd'   

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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0110	-62.5	0.570	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0200	-61.1	2.30	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase [N51I,C59R,S108N,I164L] (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0370	-59.5	18	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nociceptin receptor (Homo sapiens (Human))	BDBM50004193 (CHEMBL3236476) Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc32)c(C)n1 Show InChI InChI=1S/C25H30F2N4OS.C4H6O6/c1-17-20(16-31(28-17)23-19(14-29(2)3)5-4-6-21(23)26)15-30-10-8-25(9-11-30)24-18(7-12-32-25)13-22(27)33-24;5-1(3(7)8)2(6)4(9)10/h4-6,13,16H,7-12,14-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0648	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004180 (CHEMBL3236474) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCCc1cc(F)sc21)-c1c(F)cccc1F Show InChI InChI=1S/C22H22F3N3OS.C4H6O6/c1-14-16(13-28(26-14)20-17(23)3-2-4-18(20)24)12-27-8-6-22(7-9-27)21-15(5-10-29-22)11-19(25)30-21;5-1(3(7)8)2(6)4(9)10/h2-4,11,13H,5-10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0711	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004195 (CHEMBL3236478) Show SMILES OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc32)c(C)n1 Show InChI InChI=1S/C23H27ClN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0908	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004175 (CHEMBL3236486) Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1-c1ncc[nH]1 Show InChI InChI=1S/C24H23ClF2N6OS/c1-15-16(13-33(31-15)22-17(3-2-6-30-22)21-28-7-8-29-21)12-32-9-4-23(5-10-32)20-18(11-19(25)35-20)24(26,27)14-34-23/h2-3,6-8,11,13H,4-5,9-10,12,14H2,1H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0916	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004196 (CHEMBL3236479) Show SMILES OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc32)c(C)n1 Show InChI InChI=1S/C23H27FN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0939	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004181 (CHEMBL3236475) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCCc1cc(F)sc21)-c1c(F)cccc1C(N)=O Show InChI InChI=1S/C23H24F2N4O2S.C4H6O6/c1-14-16(13-29(27-14)20-17(22(26)30)3-2-4-18(20)24)12-28-8-6-23(7-9-28)21-15(5-10-31-23)11-19(25)32-21;5-1(3(7)8)2(6)4(9)10/h2-4,11,13H,5-10,12H2,1H3,(H2,26,30);1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0954	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004174 (CHEMBL3236485) Show SMILES OC(C(O)C(O)=O)C(O)=O.CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1 Show InChI InChI=1S/C24H26ClF3N4OS.C4H6O6/c1-15-17(13-32(30-15)21-16(11-29-2)4-3-5-19(21)26)12-31-8-6-23(7-9-31)22-18(10-20(25)34-22)24(27,28)14-33-23;5-1(3(7)8)2(6)4(9)10/h3-5,10,13,29H,6-9,11-12,14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004176 (CHEMBL3236487) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1CO Show InChI InChI=1S/C22H23ClF2N4O2S.C4H6O6/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004173 (CHEMBL3236484) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1c(F)cccc1CO Show InChI InChI=1S/C23H23ClF3N3O2S.C4H6O6/c1-14-16(11-30(28-14)20-15(12-31)3-2-4-18(20)25)10-29-7-5-22(6-8-29)21-17(9-19(24)33-21)23(26,27)13-32-22;5-1(3(7)8)2(6)4(9)10/h2-4,9,11,31H,5-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.114	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004194 (CHEMBL3236477) Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc32)c(C)n1 Show InChI InChI=1S/C25H30ClFN4OS.C4H6O6/c1-17-20(16-31(28-17)23-19(14-29(2)3)5-4-6-21(23)27)15-30-10-8-25(9-11-30)24-18(7-12-32-25)13-22(26)33-24;5-1(3(7)8)2(6)4(9)10/h4-6,13,16H,7-12,14-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004179 (CHEMBL3236473) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCCc1cc(F)sc21)-c1ncccc1F Show InChI InChI=1S/C21H22F2N4OS.C4H6O6/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19;5-1(3(7)8)2(6)4(9)10/h2-3,7,11,13H,4-6,8-10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.139	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004166 (CHEMBL3236482) Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1 Show InChI InChI=1S/C25H28ClF3N4OS.C4H6O6/c1-16-18(14-33(30-16)22-17(12-31(2)3)5-4-6-20(22)27)13-32-9-7-24(8-10-32)23-19(11-21(26)35-23)25(28,29)15-34-24;5-1(3(7)8)2(6)4(9)10/h4-6,11,14H,7-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004144 (CHEMBL3236480) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1c(F)cccc1F Show InChI InChI=1S/C22H20ClF4N3OS.C4H6O6/c1-13-14(11-30(28-13)19-16(24)3-2-4-17(19)25)10-29-7-5-21(6-8-29)20-15(9-18(23)32-20)22(26,27)12-31-21;5-1(3(7)8)2(6)4(9)10/h2-4,9,11H,5-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.172	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004161 (CHEMBL3236481) Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1F Show InChI InChI=1S/C21H20ClF3N4OS.C4H6O6/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.176	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004177 (CHEMBL3236488) Show SMILES OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1 Show InChI InChI=1S/C23H25ClF2N4O2S.C4H6O6/c1-15-17(12-30(28-15)21-16(13-31-2)4-3-7-27-21)11-29-8-5-22(6-9-29)20-18(10-19(24)33-20)23(25,26)14-32-22;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,12H,5-6,8-9,11,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.185	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.200	-55.4	80	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nociceptin receptor (Homo sapiens (Human))	BDBM50004178 (Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r| Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	0.214	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18792 (1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6| Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.300	-54.4	37	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nociceptin receptor (Homo sapiens (Human))	BDBM50004171 (CHEMBL3236483) Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1 Show InChI InChI=1S/C24H28ClF2N5OS.C4H6O6/c1-16-18(14-32(29-16)22-17(12-30(2)3)5-4-8-28-22)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14H,6-7,9-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.371	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Centro de Investigaci�n Lilly Curated by ChEMBL					Assay Description Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting				J Med Chem 57: 3418-29 (2014) Article DOI: 10.1021/jm500117r BindingDB Entry DOI: 10.7270/Q26Q1ZS0
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244204 (CHEMBL4071962) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1cccc(Cl)c1)C(O)=O |r| Show InChI InChI=1S/C15H15ClN2O5/c16-7-3-1-2-6(4-7)12(19)18-8-5-15(17,14(22)23)11-9(8)10(11)13(20)21/h1-4,8-11H,5,17H2,(H,18,19)(H,20,21)(H,22,23)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244219 (CHEMBL4081453) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1cccc(OC)c1)C(O)=O |r| Show InChI InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.927	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244218 (CHEMBL4068189) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1ccccc1O)C(O)=O |r| Show InChI InChI=1S/C15H16N2O6/c16-15(14(22)23)5-7(9-10(11(9)15)13(20)21)17-12(19)6-3-1-2-4-8(6)18/h1-4,7,9-11,18H,5,16H2,(H,17,19)(H,20,21)(H,22,23)/t7-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM8061 (2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...) Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1 Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2	-50.5	n/a	n/a	n/a	n/a	n/a	n/a	30
Cyclacel Limited					Assay Description In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...				J Med Chem 47: 1662-75 (2004) Article DOI: 10.1021/jm0309957 BindingDB Entry DOI: 10.7270/Q2H993DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244206 (CHEMBL4091203) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1cccc(F)c1)C(O)=O |r| Show InChI InChI=1S/C15H15FN2O5/c16-7-3-1-2-6(4-7)12(19)18-8-5-15(17,14(22)23)11-9(8)10(11)13(20)21/h1-4,8-11H,5,17H2,(H,18,19)(H,20,21)(H,22,23)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244203 (CHEMBL4095567) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1ccc(Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C15H15ClN2O5/c16-7-3-1-6(2-4-7)12(19)18-8-5-15(17,14(22)23)11-9(8)10(11)13(20)21/h1-4,8-11H,5,17H2,(H,18,19)(H,20,21)(H,22,23)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244202 (CHEMBL4091735) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1cccc(O)c1)C(O)=O |r| Show InChI InChI=1S/C15H16N2O6/c16-15(14(22)23)5-8(9-10(11(9)15)13(20)21)17-12(19)6-2-1-3-7(18)4-6/h1-4,8-11,18H,5,16H2,(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570310 (CHEMBL4876861) Show SMILES CNc1ncc(s1)-c1ccnc(Nc2cccc(c2)N2CCCNCC2)n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50233524 (CHEMBL3981414) Show SMILES Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1Cl)S(C)(=O)=O Show InChI InChI=1S/C18H17ClN2O4S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)10-12-5-6-13(8-16(12)19)26(2,24)25/h3-8H,9-10H2,1-2H3,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay				ACS Med Chem Lett 8: 582-586 (2017) Article DOI: 10.1021/acsmedchemlett.7b00157 BindingDB Entry DOI: 10.7270/Q2TH8PXN
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570295 (CHEMBL4854124) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCOCC2)ncc1Cl Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50233520 (Fevipiprant | NVP-QAW039 | QAW039) Show SMILES Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1C(F)(F)F)S(C)(=O)=O Show InChI InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay				ACS Med Chem Lett 8: 582-586 (2017) Article DOI: 10.1021/acsmedchemlett.7b00157 BindingDB Entry DOI: 10.7270/Q2TH8PXN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244221 (CHEMBL4063336) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1ccc(F)cc1)C(O)=O |r| Show InChI InChI=1S/C15H15FN2O5/c16-7-3-1-6(2-4-7)12(19)18-8-5-15(17,14(22)23)11-9(8)10(11)13(20)21/h1-4,8-11H,5,17H2,(H,18,19)(H,20,21)(H,22,23)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244188 (CHEMBL4061162) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1ccc(OC)cc1)C(O)=O |r| Show InChI InChI=1S/C16H18N2O6/c1-24-8-4-2-7(3-5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570317 (CHEMBL4863915) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cc(C)cc(c2)N2CCOCC2)ncc1C#N Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570294 (CHEMBL4855334) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCN(C)CC2)ncc1Cl Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244207 (CHEMBL4090293) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1ccccc1F)C(O)=O |r| Show InChI InChI=1S/C15H15FN2O5/c16-7-4-2-1-3-6(7)12(19)18-8-5-15(17,14(22)23)11-9(8)10(11)13(20)21/h1-4,8-11H,5,17H2,(H,18,19)(H,20,21)(H,22,23)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570316 (CHEMBL4864851) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cc(C)cc(c2)N2CCNCC2)ncc1C#N Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570314 (CHEMBL4847048) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCCCC2)ncc1C#N Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50233523 (CHEMBL3931906) Show SMILES CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(O)=O)c3cccnc23)c(Cl)c1 Show InChI InChI=1S/C19H19ClN2O4S/c1-3-27(25,26)14-7-6-13(17(20)9-14)11-22-12(2)16(10-18(23)24)15-5-4-8-21-19(15)22/h4-9H,3,10-11H2,1-2H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay				ACS Med Chem Lett 8: 582-586 (2017) Article DOI: 10.1021/acsmedchemlett.7b00157 BindingDB Entry DOI: 10.7270/Q2TH8PXN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM132734 (US8846917, I-1) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cn(nn1)-c1ccccc1 Show InChI InChI=1S/C21H20N6O2S/c1-14(2)30(28,29)17-10-8-15(9-11-17)18-12-23-21(22)20(24-18)19-13-27(26-25-19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	-46.9	n/a	n/a	n/a	n/a	n/a	7.5	25
Vertex Pharmaceuticals Incorporated US Patent					Assay Description Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...				US Patent US8846917 (2014) BindingDB Entry DOI: 10.7270/Q2CC0ZCB
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18792 (1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6| Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	6.20	-46.8	2.40E+3	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aryl hydrocarbon receptor (Rattus norvegicus)	BDBM50240990 (2-(3,4-dimethoxyphenyl)-5-fluorobenzothiazole | 5-...) Show SMILES COc1ccc(cc1OC)-c1nc2cc(F)ccc2s1 Show InChI InChI=1S/C15H12FNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cardiff University Curated by ChEMBL					Assay Description Displacement of [3H]tetrachlorodibenzo-p-dioxin from aryl hydrocarbon receptor in CRL:WI rat liver cytosol				J Med Chem 51: 5135-9 (2008) Article DOI: 10.1021/jm800418z BindingDB Entry DOI: 10.7270/Q23X86F6
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 3 (Homo sapiens (Human))	BDBM50244210 (CHEMBL4095995) Show SMILES [H][C@]12[C@H](C(O)=O)[C@@]1([H])[C@@](N)(C[C@@H]2NC(=O)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C15H16N2O5/c16-15(14(21)22)6-8(9-10(11(9)15)13(19)20)17-12(18)7-4-2-1-3-5-7/h1-5,8-11H,6,16H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-,11-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand				J Med Chem 61: 2303-2328 (2018) Article DOI: 10.1021/acs.jmedchem.7b01481 BindingDB Entry DOI: 10.7270/Q2W95CM9
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM50233522 (CHEMBL3932668) Show SMILES CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(O)=O)c3cccnc23)c(c1)C(F)(F)F Show InChI InChI=1S/C20H19F3N2O4S/c1-3-30(28,29)14-7-6-13(17(9-14)20(21,22)23)11-25-12(2)16(10-18(26)27)15-5-4-8-24-19(15)25/h4-9H,3,10-11H2,1-2H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay				ACS Med Chem Lett 8: 582-586 (2017) Article DOI: 10.1021/acsmedchemlett.7b00157 BindingDB Entry DOI: 10.7270/Q2TH8PXN
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570301 (CHEMBL4868287) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCN(CC2)S(C)(=O)=O)ncc1C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570308 (CHEMBL4863865) Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCN(CC2)C(C)=O)ncc1Br Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50509915 (CHEMBL4441579) Show SMILES Clc1ccc(\C=C(/Cn2ccnn2)c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C17H13Cl2N3/c18-16-5-1-13(2-6-16)11-15(12-22-10-9-20-21-22)14-3-7-17(19)8-4-14/h1-11H,12H2/b15-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay				Bioorg Med Chem Lett 29: 1395-1398 (2019) Article DOI: 10.1016/j.bmcl.2019.03.033 BindingDB Entry DOI: 10.7270/Q2F1932J
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM50570309 (CHEMBL4868954) Show SMILES CNc1nc(c(s1)-c1ccnc(Nc2cccc(c2)N2CCCNCC2)n1)C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presen...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113244 BindingDB Entry DOI: 10.7270/Q2RX9GV5
					More data for this Ligand-Target Pair

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