Compile Data Set for Download or QSAR

Found 2233 hits with Last Name = 'vazquez' and Initial = 'm'   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036257 (((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C32H41N5O7S/c1-23(2)16-18-37(45(42,43)26-14-7-4-8-15-26)21-29(38)27(19-24-11-5-3-6-12-24)35-31(40)28(20-30(33)39)36-32(41)44-22-25-13-9-10-17-34-25/h3-15,17,23,27-29,38H,16,18-22H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t27-,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036261 ((S)-N*1*-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-but...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined in vitro				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036251 (CHEMBL141265 | [(1S,2R)-3-(Benzenesulfonyl-isobuty...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C28H34N2O5S/c1-22(2)19-30(36(33,34)25-16-10-5-11-17-25)20-27(31)26(18-23-12-6-3-7-13-23)29-28(32)35-21-24-14-8-4-9-15-24/h3-17,22,26-27,31H,18-21H2,1-2H3,(H,29,32)/t26-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined in vitro				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036252 (CHEMBL347671 | {(1S,2R)-1-Benzyl-3-[(4-chloro-benz...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)26-15-13-25(30)14-16-26)20-28(33)27(19-23-9-5-3-6-10-23)31-29(34)37-21-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined.				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036262 (CHEMBL348282 | [(1S,2R)-3-(Benzenesulfonyl-cyclohe...) Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H38N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1,3-6,9-14,17-20,26,29-30,34H,2,7-8,15-16,21-24H2,(H,32,35)/t29-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036253 (CHEMBL347431 | {(1S,2R)-3-[Benzenesulfonyl-(3-meth...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined in vitro.				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036259 ((S)-N*1*-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesul...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O Show InChI InChI=1S/C30H39N5O6S/c1-20(2)15-16-35(42(3,40)41)19-27(36)25(17-21-9-5-4-6-10-21)33-30(39)26(18-28(31)37)34-29(38)24-14-13-22-11-7-8-12-23(22)32-24/h4-14,20,25-27,36H,15-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined in vitro				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036258 (((S)-1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesulfo...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O Show InChI InChI=1S/C28H40N4O7S/c1-20(2)14-15-32(40(3,37)38)18-25(33)23(16-21-10-6-4-7-11-21)30-27(35)24(17-26(29)34)31-28(36)39-19-22-12-8-5-9-13-22/h4-13,20,23-25,33H,14-19H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t23-,24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036260 (CHEMBL156424 | {(1S,2R)-1-Benzyl-3-[(3-chloro-benz...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)16-17-32(38(35,36)26-15-9-14-25(30)19-26)20-28(33)27(18-23-10-5-3-6-11-23)31-29(34)37-21-24-12-7-4-8-13-24/h3-15,19,22,27-28,33H,16-18,20-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined.				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036255 (CHEMBL154197 | [(1S,2R)-3-(Benzenesulfonyl-benzyl-...) Show SMILES O[C@H](CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H32N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1-20,29-30,34H,21-24H2,(H,32,35)/t29-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036254 (CHEMBL155051 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-m...) Show SMILES CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C26H38N2O5S/c1-4-17-34(31,32)28(16-15-21(2)3)19-25(29)24(18-22-11-7-5-8-12-22)27-26(30)33-20-23-13-9-6-10-14-23/h5-14,21,24-25,29H,4,15-20H2,1-3H3,(H,27,30)/t24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	128	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined.				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036264 (CHEMBL154600 | {(1S,2R)-1-Benzyl-3-[(2-chloro-benz...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)28-16-10-9-15-25(28)30)20-27(33)26(19-23-11-5-3-6-12-23)31-29(34)37-21-24-13-7-4-8-14-24/h3-16,22,26-27,33H,17-21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	227	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined.				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036263 (CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...) Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined.				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406141 (CHEMBL5286547) Show SMILES CN1CCN2Cc3[nH]c4ccccc4c3CC2C1 Show InChI InChI=1S/C15H19N3/c1-17-6-7-18-10-15-13(8-11(18)9-17)12-4-2-3-5-14(12)16-15/h2-5,11,16H,6-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50036256 (CHEMBL154798 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[meth...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O Show InChI InChI=1S/C24H34N2O5S/c1-19(2)14-15-26(32(3,29)30)17-23(27)22(16-20-10-6-4-7-11-20)25-24(28)31-18-21-12-8-5-9-13-21/h4-13,19,22-23,27H,14-18H2,1-3H3,(H,25,28)/t22-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.87E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Discovery Research Curated by ChEMBL					Assay Description Binding affinity of the compound for HIV-1 protease was determined				J Med Chem 38: 581-4 (1995) BindingDB Entry DOI: 10.7270/Q2SF2V61
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406139 (CHEMBL5281816) Show SMILES Clc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H25ClN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem		3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406140 (CHEMBL5284779) Show SMILES Clc1ccccc1NC(=O)CCN1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem		4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406144 (CHEMBL5283506) Show SMILES O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1 Show InChI InChI=1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406145 (CHEMBL5287800) Show SMILES CCc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406143 (CHEMBL5287916) Show SMILES Clc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C20H24ClN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406142 (CHEMBL5280788) Show SMILES Brc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM490009 (US10966980, Example 263) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2Cc3ccccc3C(F)(F)C2)C1)c1ncnc2[nH]ccc12 |r,wU:2.1,4.4,(4.11,4.1,;3.34,2.77,;1.8,2.77,;.71,3.86,;-.38,2.77,;-1.92,2.77,;-2.69,1.44,;-1.36,.67,;-4.03,2.21,;-3.46,.1,;-5,.1,;-5.77,-1.23,;-7.31,-1.23,;-8.08,-2.56,;-7.31,-3.9,;-5.77,-3.9,;-5,-2.56,;-3.46,-2.56,;-3.46,-4.1,;-2.13,-3.33,;-2.69,-1.23,;.71,1.68,;4.11,1.44,;3.34,.1,;4.11,-1.23,;5.65,-1.23,;6.42,.1,;7.92,.42,;8.08,1.95,;6.68,2.58,;5.65,1.44,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00200	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM490011 (US10966980, Example 265) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCn3cccc3C2)C1)c1ncnc2[nH]ccc12 |r,wU:2.1,4.4,(2.95,4.52,;2.18,3.19,;.64,3.19,;-.45,4.27,;-1.54,3.19,;-3.08,3.19,;-3.85,1.85,;-2.51,1.08,;-5.18,2.62,;-4.62,.52,;-6.16,.52,;-6.93,-.82,;-6.16,-2.15,;-6.63,-3.61,;-5.39,-4.52,;-4.14,-3.61,;-4.62,-2.15,;-3.85,-.82,;-.45,2.1,;2.95,1.85,;2.18,.52,;2.95,-.82,;4.49,-.82,;5.26,.52,;6.77,.84,;6.93,2.37,;5.52,3,;4.49,1.85,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00200	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489983 (US10966980, Example 237) Show SMILES COc1cncc(c1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:14.17,12.12,(3.72,6.4,;4.81,5.31,;4.41,3.82,;5.5,2.73,;5.1,1.25,;3.61,.85,;2.53,1.94,;2.92,3.43,;1.04,1.54,;1.44,3.03,;.64,.05,;-.45,1.94,;-1.54,.85,;-3.08,.85,;-3.08,-.69,;-1.54,-.69,;-4.17,-1.78,;-5.5,-1.01,;-4.17,-3.32,;-5.5,-4.09,;-5.5,-5.63,;-4.17,-6.4,;-2.83,-5.63,;-1.37,-6.11,;-.46,-4.86,;-1.37,-3.61,;-2.83,-4.09,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489965 (US10966980, Example 219) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)CC2(C)CCC2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-4.4,.68,;-3.07,-.09,;-1.98,1,;-1.98,2.54,;-.44,2.54,;.65,3.62,;2.14,3.23,;3.22,4.31,;1.74,4.71,;3.47,2.46,;3.07,.97,;4.4,1.74,;1.74,.2,;2.51,-1.14,;3.84,-.37,;-.44,1,;-3.07,-1.63,;-4.4,-2.4,;-4.4,-3.94,;-3.07,-4.71,;-1.74,-3.94,;-.27,-4.42,;.63,-3.17,;-.27,-1.93,;-1.74,-2.4,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489982 (US10966980, Example 236) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2cn(C)c(=O)cc2C)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.92,-.52,;-4.59,-1.29,;-3.25,-.52,;-2.85,.97,;-1.37,.57,;-.03,1.34,;1.3,.57,;2.63,-.2,;.53,-.76,;2.07,1.91,;3.61,1.91,;4.38,3.24,;5.92,3.24,;3.61,4.57,;4.38,5.91,;2.07,4.57,;1.3,3.24,;-.24,3.24,;-1.77,-.92,;-4.59,-2.83,;-5.92,-3.6,;-5.92,-5.14,;-4.59,-5.91,;-3.25,-5.14,;-1.79,-5.61,;-.88,-4.37,;-1.79,-3.12,;-3.25,-3.6,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489909 (US10966980, Example 163) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(CC2)c2ccn(C)n2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-7.4,.68,;-6.07,-.09,;-4.98,1,;-4.98,2.54,;-3.44,2.54,;-2.35,3.62,;-.86,3.23,;-1.26,4.71,;.23,4.31,;.23,2.14,;-.17,.65,;.92,-.44,;2.4,-.04,;2.8,1.45,;1.71,2.54,;3.49,-1.13,;3.49,-2.67,;4.96,-3.15,;5.86,-1.9,;7.4,-1.9,;4.96,-.65,;-3.44,1,;-6.07,-1.63,;-7.4,-2.4,;-7.4,-3.94,;-6.07,-4.71,;-4.73,-3.94,;-3.27,-4.42,;-2.37,-3.17,;-3.27,-1.93,;-4.73,-2.4,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489985 (US10966980, Example 239) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)C2CC(F)(F)C2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.99,1.48,;-4.66,.71,;-3.32,1.48,;-2.92,2.97,;-1.44,2.57,;-.1,3.34,;1.23,2.57,;2,3.91,;.46,1.24,;2.56,1.8,;2.96,.32,;4.45,.71,;5.99,.71,;5.22,-.62,;4.05,2.2,;-1.84,1.09,;-4.66,-.83,;-5.99,-1.6,;-5.99,-3.14,;-4.66,-3.91,;-3.32,-3.14,;-1.86,-3.61,;-.95,-2.37,;-1.86,-1.12,;-3.32,-1.6,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489998 (US10966980, Example 252) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(Cl)cc2F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.24,-.07,;-4.91,-.84,;-3.82,.25,;-3.82,1.79,;-2.28,1.79,;-1.19,2.88,;.29,2.48,;.69,3.97,;-.1,.99,;1.78,2.88,;2.87,1.79,;4.36,2.19,;4.76,3.68,;6.24,4.08,;3.67,4.77,;2.18,4.37,;1.09,5.46,;-2.28,.25,;-4.91,-2.38,;-6.24,-3.15,;-6.24,-4.69,;-4.91,-5.46,;-3.58,-4.69,;-2.11,-5.16,;-1.21,-3.92,;-2.11,-2.67,;-3.58,-3.15,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489960 (US10966980, Example 214) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(CC2)c2ncco2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.46,.68,;-5.12,-.09,;-4.03,1,;-4.03,2.54,;-2.49,2.54,;-1.4,3.62,;.08,3.23,;1.17,4.31,;-.31,4.71,;1.17,2.14,;.77,.65,;1.86,-.44,;3.35,-.04,;3.75,1.45,;2.66,2.54,;4.44,-1.13,;5.98,-1.13,;6.46,-2.59,;5.21,-3.5,;3.96,-2.59,;-2.49,1,;-5.12,-1.63,;-6.46,-2.4,;-6.46,-3.94,;-5.12,-4.71,;-3.79,-3.94,;-2.32,-4.42,;-1.42,-3.17,;-2.32,-1.93,;-3.79,-2.4,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489922 (US10966980, Example 176) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccnc(C)c2C)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-4.94,1.38,;-3.61,.61,;-2.28,1.38,;-1.88,2.87,;-.39,2.47,;.94,3.24,;2.28,2.47,;2.28,4.01,;3.61,3.24,;2.28,.93,;.94,.16,;.94,-1.38,;2.28,-2.15,;3.61,-1.38,;4.94,-2.15,;3.61,.16,;4.94,.93,;-.79,.98,;-3.61,-.93,;-4.94,-1.7,;-4.94,-3.24,;-3.61,-4.01,;-2.28,-3.24,;-.81,-3.72,;.09,-2.47,;-.81,-1.22,;-2.28,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM490010 (US10966980, Example 264) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCc3ccccc3C2)C1)c1ncnc2[nH]ccc12 |r,wU:2.1,4.4,(4.11,4,;3.34,2.67,;1.8,2.67,;.71,3.76,;-.38,2.67,;-1.92,2.67,;-2.69,1.33,;-1.36,.56,;-4.03,2.1,;-3.46,,;-2.69,-1.33,;-3.46,-2.67,;-5,-2.67,;-5.77,-4,;-7.31,-4,;-8.08,-2.67,;-7.31,-1.33,;-5.77,-1.33,;-5,,;.71,1.58,;4.11,1.33,;3.34,,;4.11,-1.33,;5.65,-1.33,;6.42,,;7.92,.32,;8.08,1.85,;6.68,2.48,;5.65,1.33,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489986 (US10966980, Example 240) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(=O)n(C)c2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.92,-.52,;-4.59,-1.29,;-3.25,-.52,;-2.85,.97,;-1.37,.57,;-.03,1.34,;1.3,.57,;2.63,-.2,;.53,-.76,;2.07,1.91,;1.3,3.24,;2.07,4.57,;3.61,4.57,;4.38,5.91,;4.38,3.24,;5.92,3.24,;3.61,1.91,;-1.77,-.92,;-4.59,-2.83,;-5.92,-3.6,;-5.92,-5.14,;-4.59,-5.91,;-3.25,-5.14,;-1.79,-5.61,;-.88,-4.37,;-1.79,-3.12,;-3.25,-3.6,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489974 (US10966980, Example 228) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)CCC(F)F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.92,1.48,;-4.59,.71,;-3.25,1.48,;-2.85,2.97,;-1.37,2.57,;-.03,3.34,;1.3,2.57,;2.07,3.91,;2.07,1.24,;2.84,2.57,;3.61,1.24,;5.15,1.24,;5.92,-.09,;5.92,2.57,;-1.77,1.09,;-4.59,-.83,;-5.92,-1.6,;-5.92,-3.14,;-4.59,-3.91,;-3.25,-3.14,;-1.79,-3.61,;-.88,-2.37,;-1.79,-1.12,;-3.25,-1.6,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM490006 (US10966980, Example 260) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCCC(C2)C(F)(F)F)C1)c1ncnc2[nH]ccc12 |r,wU:2.1,4.4,(2.95,4.68,;2.18,3.35,;.64,3.35,;-.44,4.44,;-1.53,3.35,;-3.07,3.35,;-3.84,2.02,;-2.51,1.25,;-5.18,2.79,;-4.61,.68,;-6.15,.68,;-6.93,-.67,;-6.15,-2.02,;-4.6,-2.02,;-3.82,-.67,;-3.83,-3.35,;-3.06,-4.68,;-2.49,-2.58,;-5.16,-4.12,;-.44,2.26,;2.95,2.02,;2.18,.68,;2.95,-.65,;4.49,-.65,;5.26,.68,;6.77,1,;6.93,2.53,;5.52,3.16,;4.49,2.02,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489977 (US10966980, Example 231) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2cnccc2C)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-4.94,1.38,;-3.61,.61,;-2.28,1.38,;-1.88,2.87,;-.39,2.47,;.94,3.24,;2.28,2.47,;3.61,3.24,;2.28,4.01,;2.28,.93,;.94,.16,;.94,-1.38,;2.28,-2.15,;3.61,-1.38,;3.61,.16,;4.94,.93,;-.79,.98,;-3.61,-.93,;-4.94,-1.7,;-4.94,-3.24,;-3.61,-4.01,;-2.28,-3.24,;-.81,-3.72,;.09,-2.47,;-.81,-1.22,;-2.28,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM490008 (US10966980, Example 262) Show SMILES COc1ccc2CN(Cc2c1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wU:17.21,15.16,(-8.03,-5.14,;-8.03,-3.6,;-6.7,-2.83,;-5.36,-3.6,;-4.03,-2.83,;-4.03,-1.29,;-2.89,-.26,;-3.51,1.14,;-5.04,.98,;-5.36,-.52,;-6.7,-1.29,;-2.74,2.48,;-1.41,1.71,;-4.08,3.25,;-1.97,3.81,;-.43,3.81,;.66,4.9,;1.74,3.81,;.66,2.72,;3.28,3.81,;4.05,5.14,;4.05,2.48,;3.28,1.14,;4.05,-.19,;5.59,-.19,;6.36,1.14,;7.87,1.46,;8.03,2.99,;6.63,3.62,;5.59,2.48,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489916 (US10966980, Example 170) Show SMILES COc1cc(C)c(cn1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:15.18,13.13,(2.36,-4.26,;1.27,-3.17,;1.67,-1.69,;.58,-.6,;.98,.89,;.58,2.38,;2.47,1.29,;3.56,.2,;3.16,-1.29,;2.87,2.78,;3.27,4.26,;4.35,3.17,;1.53,3.55,;.2,2.78,;-1.29,3.17,;-1.69,1.69,;-.2,1.29,;-3.02,.92,;-4.35,1.69,;-3.02,-.62,;-4.35,-1.39,;-4.35,-2.93,;-3.02,-3.7,;-1.69,-2.93,;-.22,-3.41,;.68,-2.16,;-.22,-.92,;-1.69,-1.39,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489940 (US10966980, Example 194) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2cccc(F)c2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.5,-.47,;-4.17,-1.24,;-3.08,-.15,;-3.08,1.39,;-1.54,1.39,;-.45,2.48,;1.04,2.08,;1.44,3.57,;.64,.6,;2.53,2.48,;3.61,1.39,;5.1,1.79,;5.5,3.28,;4.41,4.37,;4.81,5.86,;2.92,3.97,;-1.54,-.15,;-4.17,-2.78,;-5.5,-3.55,;-5.5,-5.09,;-4.17,-5.86,;-2.83,-5.09,;-1.37,-5.56,;-.46,-4.32,;-1.37,-3.07,;-2.83,-3.55,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489987 (US10966980, Example 241) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)cc2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.24,.28,;-4.91,-.49,;-3.82,.6,;-3.82,2.14,;-2.28,2.14,;-1.19,3.23,;.29,2.83,;.69,4.31,;-.1,1.34,;1.78,3.23,;2.18,4.71,;3.67,5.11,;4.76,4.02,;6.24,4.42,;4.36,2.54,;2.87,2.14,;-2.28,.6,;-4.91,-2.03,;-6.24,-2.8,;-6.24,-4.34,;-4.91,-5.11,;-3.58,-4.34,;-2.11,-4.82,;-1.21,-3.57,;-2.11,-2.33,;-3.58,-2.8,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM490005 (US10966980, Example 259) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2Cc3cnn(C)c3C2)C1)c1ncnc2[nH]ccc12 |r,wU:2.1,4.4,(3.44,4.61,;2.67,3.27,;1.13,3.27,;.04,4.36,;-1.05,3.27,;-2.59,3.27,;-3.36,1.94,;-2.03,1.17,;-4.7,2.71,;-4.13,.6,;-5.67,.6,;-6.15,-.88,;-7.41,-1.79,;-6.93,-3.27,;-5.38,-3.27,;-4.61,-4.61,;-4.89,-1.79,;-3.63,-.88,;.04,2.18,;3.44,1.94,;2.67,.6,;3.44,-.73,;4.98,-.73,;5.75,.6,;7.25,.92,;7.41,2.46,;6.01,3.08,;4.98,1.94,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489978 (US10966980, Example 232) Show SMILES CO[C@@H](C)C1CCN(CC1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wU:2.2,wD:16.19,14.14,(3.88,-4.98,;4.28,-3.49,;2.94,-2.72,;1.61,-3.49,;2.94,-1.18,;1.61,-.41,;1.61,1.13,;2.94,1.9,;4.28,1.13,;4.28,-.41,;2.94,3.44,;4.28,4.21,;2.94,4.98,;1.61,4.21,;.28,3.44,;-1.21,3.84,;-1.61,2.35,;-.12,1.95,;-2.94,1.58,;-4.28,2.35,;-2.94,.04,;-4.28,-.73,;-4.28,-2.27,;-2.94,-3.04,;-1.61,-2.27,;-.15,-2.75,;.76,-1.5,;-.15,-.25,;-1.61,-.73,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489941 (US10966980, Example 195) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(CC2)C(F)F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.94,-.16,;-5.61,-.93,;-4.28,-.16,;-3.88,1.33,;-2.39,.93,;-1.06,1.7,;.28,.93,;-.49,-.4,;1.05,-.4,;1.61,1.7,;2.94,.93,;4.28,1.7,;4.28,3.24,;2.94,4.01,;1.61,3.24,;5.61,4.01,;6.94,3.24,;5.61,5.55,;-2.79,-.56,;-5.61,-2.47,;-6.94,-3.24,;-6.94,-4.78,;-5.61,-5.55,;-4.28,-4.78,;-2.81,-5.26,;-1.91,-4.01,;-2.81,-2.76,;-4.28,-3.24,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489994 (US10966980, Example 248) Show SMILES CC[C@H](C)CS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wU:2.2,wD:11.13,9.8,(3.9,-2.66,;2.81,-1.57,;3.21,-.08,;4.7,.32,;2.12,1.01,;2.52,2.5,;4.01,2.89,;2.92,3.98,;1.19,3.27,;-.15,2.5,;-1.63,2.89,;-2.03,1.41,;-.54,1.01,;-3.37,.64,;-4.7,1.41,;-3.37,-.9,;-4.7,-1.67,;-4.7,-3.21,;-3.37,-3.98,;-2.03,-3.21,;-.57,-3.69,;.34,-2.44,;-.57,-1.2,;-2.03,-1.67,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489906 (US10966980, Example 160) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)CCCC(F)F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-4.85,1.61,;-3.51,.84,;-2.18,1.61,;-1.78,3.09,;-.29,2.69,;1.04,3.47,;2.38,2.69,;3.46,3.78,;1.29,1.61,;3.46,1.61,;3.07,.12,;4.15,-.97,;3.76,-2.46,;4.85,-3.55,;2.27,-2.86,;-.69,1.21,;-3.51,-.7,;-4.85,-1.47,;-4.85,-3.01,;-3.51,-3.78,;-2.18,-3.01,;-.71,-3.49,;.19,-2.24,;-.71,-1,;-2.18,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489968 (US10966980, Example 222) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2cnc(C)cc2C)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-4.94,1.38,;-3.61,.61,;-2.28,1.38,;-1.88,2.87,;-.39,2.47,;.94,3.24,;2.28,2.47,;3.61,3.24,;2.28,4.01,;2.28,.93,;.94,.16,;.94,-1.38,;2.28,-2.15,;2.28,-3.69,;3.61,-1.38,;3.61,.16,;4.94,.93,;-.79,.98,;-3.61,-.93,;-4.94,-1.7,;-4.94,-3.24,;-3.61,-4.01,;-2.28,-3.24,;-.81,-3.72,;.09,-2.47,;-.81,-1.22,;-2.28,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489934 (US10966980, Example 188) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CC[C@H](C2)OC(F)F)C1)c1ncnc2[nH]ccc12 |r,wU:12.14,wD:2.1,4.4,(-4.56,.73,;-3.22,-.04,;-2.14,1.05,;-2.14,2.59,;-.6,2.59,;.49,3.68,;1.98,3.28,;3.07,4.37,;1.58,4.77,;2.38,1.79,;3.84,1.31,;3.84,-.23,;2.38,-.7,;1.47,.54,;1.98,-2.19,;3.07,-3.28,;4.56,-2.88,;2.67,-4.77,;-.6,1.05,;-3.22,-1.58,;-4.56,-2.35,;-4.56,-3.89,;-3.22,-4.66,;-1.89,-3.89,;-.43,-4.37,;.48,-3.12,;-.43,-1.88,;-1.89,-2.35,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489970 (US10966980, Example 224) Show SMILES COc1cc(cnc1C)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:15.18,13.13,(4.94,-3.69,;4.94,-2.15,;3.61,-1.38,;3.61,.16,;2.28,.93,;.94,.16,;.94,-1.38,;2.28,-2.15,;2.28,-3.69,;2.28,2.47,;3.61,3.24,;2.28,4.01,;.94,3.24,;-.39,2.47,;-1.88,2.87,;-2.28,1.38,;-.79,.98,;-3.61,.61,;-4.94,1.38,;-3.61,-.93,;-4.94,-1.7,;-4.94,-3.24,;-3.61,-4.01,;-2.28,-3.24,;-.81,-3.72,;.09,-2.47,;-.81,-1.22,;-2.28,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489969 (US10966980, Example 223) Show SMILES COc1ccc(cn1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:14.17,12.12,(6.44,5.51,;6.05,4.02,;4.56,3.62,;3.47,4.71,;1.98,4.31,;1.58,2.83,;2.67,1.74,;4.16,2.14,;.1,2.43,;.49,3.92,;-.3,.94,;-1.39,2.83,;-2.48,1.74,;-4.02,1.74,;-4.02,.2,;-2.48,.2,;-5.11,-.89,;-6.44,-.12,;-5.11,-2.43,;-6.44,-3.2,;-6.44,-4.74,;-5.11,-5.51,;-3.78,-4.74,;-2.31,-5.22,;-1.41,-3.97,;-2.31,-2.72,;-3.78,-3.2,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM489901 (US10966980, Example 155) Show SMILES COc1cc(ccn1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:14.17,12.12,(4.94,-3.69,;4.94,-2.15,;3.61,-1.38,;3.61,.16,;2.28,.93,;.94,.16,;.94,-1.38,;2.28,-2.15,;2.28,2.47,;2.28,4.01,;3.61,3.24,;.94,3.24,;-.39,2.47,;-1.88,2.87,;-2.28,1.38,;-.79,.98,;-3.61,.61,;-4.94,1.38,;-3.61,-.93,;-4.94,-1.7,;-4.94,-3.24,;-3.61,-4.01,;-2.28,-3.24,;-.81,-3.72,;.09,-2.47,;-.81,-1.22,;-2.28,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US10966980 (2021) BindingDB Entry DOI: 10.7270/Q29S1V59
					More data for this Ligand-Target Pair

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