Compile Data Set for Download or QSAR

Found 155 hits with Last Name = 'hui' and Initial = 'r'   

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
Putative farnesyl pyrophosphate synthase (Cryptosporidium parvum)	BDBM12578 (2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...) Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0500	-61.2	30.1	n/a	n/a	n/a	n/a	7.7	37
University of Toronto					Assay Description Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.				Chem Biol 15: 1296-306 (2008) Article DOI: 10.1016/j.chembiol.2008.10.017 BindingDB Entry DOI: 10.7270/Q25B00XQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Putative farnesyl pyrophosphate synthase (Cryptosporidium parvum)	BDBM12576 (Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...) Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)	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	0.380	-55.9	45.7	n/a	n/a	n/a	n/a	7.7	37
University of Toronto					Assay Description Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.				Chem Biol 15: 1296-306 (2008) Article DOI: 10.1016/j.chembiol.2008.10.017 BindingDB Entry DOI: 10.7270/Q25B00XQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Putative farnesyl pyrophosphate synthase (Cryptosporidium parvum)	BDBM81349 (IBAN) Show SMILES CCCCCN(C)CCCC(O)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C10H25NO7P2/c1-3-4-5-8-11(2)9-6-7-10(12,19(13,14)15)20(16,17)18/h12H,3-9H2,1-2H3,(H2,13,14,15)(H2,16,17,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.60	-52.2	52.7	n/a	n/a	n/a	n/a	7.7	37
University of Toronto					Assay Description Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.				Chem Biol 15: 1296-306 (2008) Article DOI: 10.1016/j.chembiol.2008.10.017 BindingDB Entry DOI: 10.7270/Q25B00XQ
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50131550 ((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...) Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r| Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/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	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Serono Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against Protein-tyrosine phosphatase 1B				J Med Chem 47: 4142-6 (2004) Article DOI: 10.1021/jm030629n BindingDB Entry DOI: 10.7270/Q2571BGC
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50151008 ((7S)-2-[(carboxycarbonyl)amino]-7-({[(5-fluoro-1H-...) Show SMILES OC(=O)C(=O)Nc1sc2C(CNC(=O)c3cc4cc(F)ccc4[nH]3)NCCc2c1C(O)=O Show InChI InChI=1S/C20H17FN4O6S/c21-9-1-2-11-8(5-9)6-12(24-11)16(26)23-7-13-15-10(3-4-22-13)14(19(28)29)18(32-15)25-17(27)20(30)31/h1-2,5-6,13,22,24H,3-4,7H2,(H,23,26)(H,25,27)(H,28,29)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
Serono Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against Protein-tyrosine phosphatase 1B at pH 5.5				J Med Chem 47: 4142-6 (2004) Article DOI: 10.1021/jm030629n BindingDB Entry DOI: 10.7270/Q2571BGC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM15819 (1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...) Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r| Show InChI InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Serono Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against Protein-tyrosine phosphatase 1B				J Med Chem 47: 4142-6 (2004) Article DOI: 10.1021/jm030629n BindingDB Entry DOI: 10.7270/Q2571BGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Macrophage migration inhibitory factor (Homo sapiens (Human))	BDBM50270470 (CHEMBL4094592) Show SMILES Cc1ccc2oc(=S)n(Cc3cccc(O)c3)c2c1 Show InChI InChI=1S/C15H13NO2S/c1-10-5-6-14-13(7-10)16(15(19)18-14)9-11-3-2-4-12(17)8-11/h2-8,17H,9H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hospital Marie Lannelongue Curated by ChEMBL					Assay Description Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured af...				J Med Chem 61: 2725-2736 (2018) Article DOI: 10.1021/acs.jmedchem.7b01312 BindingDB Entry DOI: 10.7270/Q2T1564K
					More data for this Ligand-Target Pair
Macrophage migration inhibitory factor (Homo sapiens (Human))	BDBM50270466 (CHEMBL4081183) Show SMILES Oc1cc(Cn2c3cc(ccc3oc2=S)C(F)(F)F)ccc1F Show InChI InChI=1S/C15H9F4NO2S/c16-10-3-1-8(5-12(10)21)7-20-11-6-9(15(17,18)19)2-4-13(11)22-14(20)23/h1-6,21H,7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hospital Marie Lannelongue Curated by ChEMBL					Assay Description Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured af...				J Med Chem 61: 2725-2736 (2018) Article DOI: 10.1021/acs.jmedchem.7b01312 BindingDB Entry DOI: 10.7270/Q2T1564K
					More data for this Ligand-Target Pair
Macrophage migration inhibitory factor (Homo sapiens (Human))	BDBM50270469 (CHEMBL4060552) Show SMILES Cc1ccc2oc(=S)n(Cc3ccccc3)c2c1 Show InChI InChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16(15(18)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hospital Marie Lannelongue Curated by ChEMBL					Assay Description Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured af...				J Med Chem 61: 2725-2736 (2018) Article DOI: 10.1021/acs.jmedchem.7b01312 BindingDB Entry DOI: 10.7270/Q2T1564K
					More data for this Ligand-Target Pair
Macrophage migration inhibitory factor (Homo sapiens (Human))	BDBM50270468 (CHEMBL4073313) Show SMILES CC(C)c1ccc2oc(=S)n(Cc3ccccc3)c2c1 Show InChI InChI=1S/C17H17NOS/c1-12(2)14-8-9-16-15(10-14)18(17(20)19-16)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hospital Marie Lannelongue Curated by ChEMBL					Assay Description Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured af...				J Med Chem 61: 2725-2736 (2018) Article DOI: 10.1021/acs.jmedchem.7b01312 BindingDB Entry DOI: 10.7270/Q2T1564K
					More data for this Ligand-Target Pair
Macrophage migration inhibitory factor (Homo sapiens (Human))	BDBM50270467 (CHEMBL4093354) Show SMILES Cc1ccc2oc(=S)n(Cc3ccc(F)c(O)c3)c2c1 Show InChI InChI=1S/C15H12FNO2S/c1-9-2-5-14-12(6-9)17(15(20)19-14)8-10-3-4-11(16)13(18)7-10/h2-7,18H,8H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hospital Marie Lannelongue Curated by ChEMBL					Assay Description Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured af...				J Med Chem 61: 2725-2736 (2018) Article DOI: 10.1021/acs.jmedchem.7b01312 BindingDB Entry DOI: 10.7270/Q2T1564K
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM35723 (CHEMBL344159 | N-[4-(7-Chloro-5-hydroxy-2,3,4,5-te...) Show SMILES Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc23)c(C)c1 Show InChI InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.00700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at human AVPR2 by PathHunter beta-arrestin assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115546 BindingDB Entry DOI: 10.7270/Q2F193D1
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344869 (1'-pentyl-6H-spiro[benzofuro[6,5-d][1,3]dioxole-7,...) Show SMILES CCCCCN1C(=O)C2(COc3cc4OCOc4cc23)c2ccccc12 Show InChI InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250014 (CHEMBL2324597 | US11208411, Compound 3CIB-PP1) Show SMILES CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc12 Show InChI InChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxytocin receptor (Homo sapiens (Human))	BDBM50559938 (CHEMBL154668) Show SMILES Cc1ccccc1N1CCN(CC1)S(=O)(=O)CC12CCC(C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C |r,TLB:23:22:18.19:34| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at human OXTR expressed in CHO-K1 cells by PathHunter beta-arrestin assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115546 BindingDB Entry DOI: 10.7270/Q2F193D1
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344821 (10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diaz...) Show SMILES NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO |r,t:1,TLB:13:12:16:6.7.5,18:11:16:6.7.5,18:6:16:11.10.12,19:18:7:16.14.5,20:18:7:16.14.5,THB:12:11:7:16.14.5,3:5:16:11.10.12| Show InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250017 (CHEMBL4102392 | US11208411, Compound GXJ177) Show SMILES CC(C)(C)n1nc(Oc2cccc(Br)c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H16BrN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50249997 (CHEMBL4078124 | US11208411, Compound GXJ230) Show SMILES COc1cccc(Oc2nn(c3ncnc(N)c23)C(C)(C)C)c1 Show InChI InChI=1S/C16H19N5O2/c1-16(2,3)21-14-12(13(17)18-9-19-14)15(20-21)23-11-7-5-6-10(8-11)22-4/h5-9H,1-4H3,(H2,17,18,19)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250016 (CHEMBL4086945 | US11208411, Compound LZH118) Show SMILES CC(C)(C)n1nc(Nc2cccc(Cl)c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H17ClN6/c1-15(2,3)22-14-11(12(17)18-8-19-14)13(21-22)20-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H,20,21)(H2,17,18,19)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250103 (CHEMBL4087915 | US11208411, Compound GXJ184) Show SMILES CC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250000 (CHEMBL4098707 | US11208411, Compound FUR7-2) Show SMILES Nc1ncnc2n(CC3(CC3)C(F)(F)F)nc(Oc3cccc(Cl)c3)c12 Show InChI InChI=1S/C16H13ClF3N5O/c17-9-2-1-3-10(6-9)26-14-11-12(21)22-8-23-13(11)25(24-14)7-15(4-5-15)16(18,19)20/h1-3,6,8H,4-5,7H2,(H2,21,22,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50151363 (4-(3-Chloro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...) Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1cccc(Cl)c1 Show InChI InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of TGFbeta-induced ALK5 in human HepG2 cells pretreated for 30 mins followed by TGFbeta stimulation measured after overnight incubation by...				Bioorg Med Chem 25: 1672-1680 (2017) Article DOI: 10.1016/j.bmc.2017.01.036 BindingDB Entry DOI: 10.7270/Q2PV6NXP
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250002 (CHEMBL4069991 | US11208411, Compound FUR7-27) Show SMILES Nc1ncnc2n(CC3CCNCC3(F)F)nc(Oc3cccc(Cl)c3)c12 Show InChI InChI=1S/C17H17ClF2N6O/c18-11-2-1-3-12(6-11)27-16-13-14(21)23-9-24-15(13)26(25-16)7-10-4-5-22-8-17(10,19)20/h1-3,6,9-10,22H,4-5,7-8H2,(H2,21,23,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250015 (CHEMBL4065764 | US11208411, Compound GXJ186) Show SMILES CC(C)(C)n1nc(Sc2cccc(Cl)c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250003 (CHEMBL4074754) Show SMILES Nc1ncnc2n(CC3CCNCC3)cc(Sc3cccc(Cl)c3)c12 Show InChI InChI=1S/C18H20ClN5S/c19-13-2-1-3-14(8-13)25-15-10-24(9-12-4-6-21-7-5-12)18-16(15)17(20)22-11-23-18/h1-3,8,10-12,21H,4-7,9H2,(H2,20,22,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250006 (CHEMBL4093769 | US11208411, Compound GXJ237) Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(Oc3cccc(Cl)c3)c12 Show InChI InChI=1S/C17H19ClN6O/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50249998 (CHEMBL4094646 | US11208411, Compound GXJ176) Show SMILES Cc1cccc(Oc2nn(c3ncnc(N)c23)C(C)(C)C)c1 Show InChI InChI=1S/C16H19N5O/c1-10-6-5-7-11(8-10)22-15-12-13(17)18-9-19-14(12)21(20-15)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250009 (CHEMBL4096137 | US11208411, Compound FUR) Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(Cc3cccc(Cl)c3)c12 Show InChI InChI=1S/C18H21ClN6/c19-14-3-1-2-13(8-14)9-15-16-17(20)22-11-23-18(16)25(24-15)10-12-4-6-21-7-5-12/h1-3,8,11-12,21H,4-7,9-10H2,(H2,20,22,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250011 (CHEMBL4098582 | US11208411, Compound GXJ276) Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(Nc3cccc(Cl)c3)c12 Show InChI InChI=1S/C17H20ClN7/c18-12-2-1-3-13(8-12)23-16-14-15(19)21-10-22-17(14)25(24-16)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H,23,24)(H2,19,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250105 (CHEMBL4090858) Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(Sc3cccc(Cl)c3)c12 Show InChI InChI=1S/C17H19ClN6S/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344834 (3-(benzo[d][1,3]dioxol-5-yl)-1-(2-cyclopropylethyl...) Show SMILES OC1(C(=O)N(CCC2CC2)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C20H19NO4/c22-19-20(23,14-7-8-17-18(11-14)25-12-24-17)15-3-1-2-4-16(15)21(19)10-9-13-5-6-13/h1-4,7-8,11,13,23H,5-6,9-10,12H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344835 (3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-pentylind...) Show SMILES CCCCCN1C(=O)C(O)(c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C20H21NO4/c1-2-3-6-11-21-16-8-5-4-7-15(16)20(23,19(21)22)14-9-10-17-18(12-14)25-13-24-17/h4-5,7-10,12,23H,2-3,6,11,13H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344859 (3-amino-3-(benzo[d][1,3]dioxol-5-yl)-1-pentylindol...) Show SMILES CCCCCN1C(=O)C(N)(c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C20H22N2O3/c1-2-3-6-11-22-16-8-5-4-7-15(16)20(21,19(22)23)14-9-10-17-18(12-14)25-13-24-17/h4-5,7-10,12H,2-3,6,11,13,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50249994 (CHEMBL2324593 | US11208411, Compound CZ75) Show SMILES CC(C)(C)n1nc(Cc2cc(F)cc(F)c2)c2c(N)ncnc12 Show InChI InChI=1S/C16H17F2N5/c1-16(2,3)23-15-13(14(19)20-8-21-15)12(22-23)6-9-4-10(17)7-11(18)5-9/h4-5,7-8H,6H2,1-3H3,(H2,19,20,21)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50249996 (CHEMBL4097112 | US11208411, Compound GXJ178) Show SMILES CC(C)(C)n1nc(Oc2cccc(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI InChI=1S/C16H16F3N5O/c1-15(2,3)24-13-11(12(20)21-8-22-13)14(23-24)25-10-6-4-5-9(7-10)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344836 (3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(3-methyl...) Show SMILES CCC(C)CCN1C(=O)C(O)(c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C21H23NO4/c1-3-14(2)10-11-22-17-7-5-4-6-16(17)21(24,20(22)23)15-8-9-18-19(12-15)26-13-25-18/h4-9,12,14,24H,3,10-11,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344837 (3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(4-methox...) Show SMILES COc1ccc(CN2C(=O)C(O)(c3ccccc23)c2ccc3OCOc3c2)cc1 Show InChI InChI=1S/C23H19NO5/c1-27-17-9-6-15(7-10-17)13-24-19-5-3-2-4-18(19)23(26,22(24)25)16-8-11-20-21(12-16)29-14-28-20/h2-12,26H,13-14H2,1H3	PDB 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
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50249995 (CHEMBL4065140 | US11208411, Compound GXJ229) Show SMILES CC(C)(C)n1nc(Oc2cc(F)cc(F)c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H15F2N5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-10-5-8(16)4-9(17)6-10/h4-7H,1-3H3,(H2,18,19,20)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50249999 (CHEMBL4088534) Show SMILES Nc1ncnc2n(CC3CCNCC3(F)F)nc(Sc3cccc(Cl)c3)c12 Show InChI InChI=1S/C17H17ClF2N6S/c18-11-2-1-3-12(6-11)27-16-13-14(21)23-9-24-15(13)26(25-16)7-10-4-5-22-8-17(10,19)20/h1-3,6,9-10,22H,4-5,7-8H2,(H2,21,23,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344839 (3-(benzo[d][1,3]dioxol-5-yl)-1-((5-chlorothiophen-...) Show SMILES OC1(C(=O)N(Cc2ccc(Cl)s2)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C20H14ClNO4S/c21-18-8-6-13(27-18)10-22-15-4-2-1-3-14(15)20(24,19(22)23)12-5-7-16-17(9-12)26-11-25-16/h1-9,24H,10-11H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344840 (3-(benzo[d][1,3]dioxol-5-yl)-1-(benzo[d][1,3]dioxo...) Show SMILES OC1(C(=O)N(Cc2ccc3OCOc3c2)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C23H17NO6/c25-22-23(26,15-6-8-19-21(10-15)30-13-28-19)16-3-1-2-4-17(16)24(22)11-14-5-7-18-20(9-14)29-12-27-18/h1-10,26H,11-13H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344838 (3-(benzo[d][1,3]dioxol-5-yl)-1-benzyl-3-hydroxyind...) Show SMILES OC1(C(=O)N(Cc2ccccc2)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C22H17NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h1-12,25H,13-14H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250013 (CHEMBL4095218 | US11208411, Compound GXJ261) Show SMILES Nc1ncnc2n(CC3CCNCC3)nc(Oc3ccc(F)c(Cl)c3)c12 Show InChI InChI=1S/C17H18ClFN6O/c18-12-7-11(1-2-13(12)19)26-17-14-15(20)22-9-23-16(14)25(24-17)8-10-3-5-21-6-4-10/h1-2,7,9-10,21H,3-6,8H2,(H2,20,22,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344841 (3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(4,4,4-tr...) Show SMILES OC1(C(=O)N(CCCC(F)(F)F)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C19H16F3NO4/c20-18(21,22)8-3-9-23-14-5-2-1-4-13(14)19(25,17(23)24)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10,25H,3,8-9,11H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344842 (3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-isopentyl...) Show SMILES CC(C)CCN1C(=O)C(O)(c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C20H21NO4/c1-13(2)9-10-21-16-6-4-3-5-15(16)20(23,19(21)22)14-7-8-17-18(11-14)25-12-24-17/h3-8,11,13,23H,9-10,12H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250005 (CHEMBL4060191 | US11208411, Compound FUR6-11) Show SMILES Nc1ncnc2n(CC3CCCNC3)nc(Oc3cccc(Cl)c3)c12 Show InChI InChI=1S/C17H19ClN6O/c18-12-4-1-5-13(7-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-3-2-6-20-8-11/h1,4-5,7,10-11,20H,2-3,6,8-9H2,(H2,19,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Calmodulin-domain protein kinase 1 (Toxoplasma gondii)	BDBM50250001 (CHEMBL4090973 | US11208411, Compound FUR7-30) Show SMILES CN1CCC(Cn2nc(Oc3cccc(Cl)c3)c3c(N)ncnc23)CC1 Show InChI InChI=1S/C18H21ClN6O/c1-24-7-5-12(6-8-24)10-25-17-15(16(20)21-11-22-17)18(23-25)26-14-4-2-3-13(19)9-14/h2-4,9,11-12H,5-8,10H2,1H3,(H2,20,21,22)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-inc...				J Med Chem 60: 9976-9989 (2017) Article DOI: 10.1021/acs.jmedchem.7b01192 BindingDB Entry DOI: 10.7270/Q21G0PP0
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344843 (3-(benzo[d][1,3]dioxol-5-yl)-1-(cyclopropylmethyl)...) Show SMILES OC1(C(=O)N(CC2CC2)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C19H17NO4/c21-18-19(22,13-7-8-16-17(9-13)24-11-23-16)14-3-1-2-4-15(14)20(18)10-12-5-6-12/h1-4,7-9,12,22H,5-6,10-11H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344844 (3-(benzo[d][1,3]dioxol-5-yl)-1-hexyl-3-hydroxyindo...) Show SMILES CCCCCCN1C(=O)C(O)(c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C21H23NO4/c1-2-3-4-7-12-22-17-9-6-5-8-16(17)21(24,20(22)23)15-10-11-18-19(13-15)26-14-25-18/h5-6,8-11,13,24H,2-4,7,12,14H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50344845 (3-(benzo[d][1,3]dioxol-5-yl)-1-(4-fluorobenzyl)-3-...) Show SMILES OC1(C(=O)N(Cc2ccc(F)cc2)c2ccccc12)c1ccc2OCOc2c1 Show InChI InChI=1S/C22H16FNO4/c23-16-8-5-14(6-9-16)12-24-18-4-2-1-3-17(18)22(26,21(24)25)15-7-10-19-20(11-15)28-13-27-19/h1-11,26H,12-13H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Xenon Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay				Bioorg Med Chem Lett 21: 3676-81 (2011) Article DOI: 10.1016/j.bmcl.2011.04.088 BindingDB Entry DOI: 10.7270/Q2PC32PJ
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 155 total )  |  Next  |  Last  >>

Jump to: