Compile Data Set for Download or QSAR

Found 110 hits Enz. Inhib. hit(s) with all data for entry = 50016400   

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
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM246383 (US9446044, 69) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1 Show InChI InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Homo sapiens (Human))	BDBM246383 (US9446044, 69) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1 Show InChI InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434352 (CHEMBL2386748 | US9446044, 78) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4F)c3c2s1 Show InChI InChI=1S/C17H11F2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434364 (CHEMBL2386764 | US9446044, 65) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(C)cc4)c3c2s1 Show InChI InChI=1S/C18H15N5OS/c1-10-3-5-11(6-4-10)22-17-14-12(20-9-21-17)7-8-13-15(14)25-18(23-13)16(19)24-2/h3-9,19H,1-2H3,(H,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM246384 (US9446044, 71) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4F)c3c2s1 Show InChI InChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.990	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Homo sapiens (Human))	BDBM50434352 (CHEMBL2386748 | US9446044, 78) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4F)c3c2s1 Show InChI InChI=1S/C17H11F2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Homo sapiens (Human))	BDBM246384 (US9446044, 71) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4F)c3c2s1 Show InChI InChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50097456 (CHEMBL3585822) Show SMILES NNC(=O)CN1C(Nc2ccccc2C1=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C17H16N4O4/c18-20-15(22)8-21-16(10-5-6-13-14(7-10)25-9-24-13)19-12-4-2-1-3-11(12)17(21)23/h1-7,16,19H,8-9,18H2,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Homo sapiens (Human))	BDBM50434364 (CHEMBL2386764 | US9446044, 65) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(C)cc4)c3c2s1 Show InChI InChI=1S/C18H15N5OS/c1-10-3-5-11(6-4-10)22-17-14-12(20-9-21-17)7-8-13-15(14)25-18(23-13)16(19)24-2/h3-9,19H,1-2H3,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50594712 (CHEMBL5181664) Show SMILES C(COc1ccc2N=C3N(CCc4ccccc34)Cc2c1)CN1CCCCC1 |c:7| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50594714 (CHEMBL5208725) Show SMILES C(COc1ccc2N=C3CCCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50594711 (CHEMBL5208529) Show SMILES C(COc1ccc2N=C3N(Cc4ccccc34)Cc2c1)CN1CCCCC1 |c:7| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 alpha (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM50594715 (CHEMBL5201779) Show SMILES C(COc1ccc2N=C3CCCCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM240807 (N-(2-(1H-indol-2-yl)-4-oxo-3,4-dihydroquinazolin-6...) Show SMILES O=C(CCN1CCCCC1)Nc1ccc2nc([nH]c(=O)c2c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C24H25N5O2/c30-22(10-13-29-11-4-1-5-12-29)25-17-8-9-20-18(15-17)24(31)28-23(27-20)21-14-16-6-2-3-7-19(16)26-21/h2-3,6-9,14-15,26H,1,4-5,10-13H2,(H,25,30)(H,27,28,31)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50594714 (CHEMBL5208725) Show SMILES C(COc1ccc2N=C3CCCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434339 (CHEMBL2386761 | US9446044, 45) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1 Show InChI InChI=1S/C18H15N5O2S/c1-24-11-5-3-10(4-6-11)22-17-14-12(20-9-21-17)7-8-13-15(14)26-18(23-13)16(19)25-2/h3-9,19H,1-2H3,(H,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50289102 (1,2,3,9-Tetrahydro-pyrrolo[2,1-b]quinazoline | CHE...) Show SMILES C1CN2Cc3ccccc3N=C2C1 |c:11| Show InChI InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG 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
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50594715 (CHEMBL5201779) Show SMILES C(COc1ccc2N=C3CCCCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434347 (CHEMBL2386753 | US9446044, 48) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc5OCOc5c4)c3c2s1 Show InChI InChI=1S/C18H13N5O3S/c1-24-16(19)18-23-11-4-3-10-14(15(11)27-18)17(21-7-20-10)22-9-2-5-12-13(6-9)26-8-25-12/h2-7,19H,8H2,1H3,(H,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50594713 (CHEMBL5186753) Show SMILES C(COc1ccc2N=C3N(Cc2c1)CCCc1ccccc31)CN1CCCCC1 |c:7| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4 (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50053435 (CHEMBL3323035) Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 3 (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50594703 (CHEMBL5208951) Show SMILES COc1cc2c(Nc3ccc(cc3)C(=O)\C=C\c3nc(C)c(C)nc3C)ncnc2c(OC)c1OC Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50053435 (CHEMBL3323035) Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50594694 (CHEMBL5170123) Show SMILES CC1N(CCCC(=O)N(Cc2cnn(C)c2)C2CCCCC2)C(N)=Nc2ccc(Oc3ccccc3)cc12 |c:25| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50594695 (CHEMBL5209049) Show SMILES Cn1cc(CN(C2CCCCC2)C(=O)CCCN2C(CC3CCCCC3)c3cc(Oc4ccccc4)ccc3N=C2N)cn1 |c:43| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50594711 (CHEMBL5208529) Show SMILES C(COc1ccc2N=C3N(Cc4ccccc34)Cc2c1)CN1CCCCC1 |c:7| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	142	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50469272 (CHEMBL4286754) Show SMILES Ic1cccc(CSc2nc3ccccc3c(=O)[nH]2)c1 Show InChI InChI=1S/C15H11IN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	142	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 (Homo sapiens (Human))	BDBM50434356 (CHEMBL2386744 | US9446044, 44) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1 Show InChI InChI=1S/C17H11BrFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50185006 (CHEMBL3823505) Show SMILES Nc1ncc2cc3cnccc3cc2n1 Show InChI InChI=1S/C11H8N4/c12-11-14-6-9-3-8-5-13-2-1-7(8)4-10(9)15-11/h1-6H,(H2,12,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 (Homo sapiens (Human))	BDBM50434339 (CHEMBL2386761 | US9446044, 45) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1 Show InChI InChI=1S/C18H15N5O2S/c1-24-11-5-3-10(4-6-11)22-17-14-12(20-9-21-17)7-8-13-15(14)26-18(23-13)16(19)25-2/h3-9,19H,1-2H3,(H,20,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50469269 (CHEMBL4291246) Show SMILES Brc1cccc(CSc2nc3ccccc3c(=O)[nH]2)c1 Show InChI InChI=1S/C15H11BrN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	208	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50594712 (CHEMBL5181664) Show SMILES C(COc1ccc2N=C3N(CCc4ccccc34)Cc2c1)CN1CCCCC1 |c:7| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	216	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	221	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50594714 (CHEMBL5208725) Show SMILES C(COc1ccc2N=C3CCCCN3Cc2c1)CN1CCCCC1 |t:7| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	225	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50469268 (CHEMBL1568688) Show SMILES Oc1nc(SCc2cccc(Cl)c2)nc2ccccc12 Show InChI InChI=1S/C15H11ClN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50594694 (CHEMBL5170123) Show SMILES CC1N(CCCC(=O)N(Cc2cnn(C)c2)C2CCCCC2)C(N)=Nc2ccc(Oc3ccccc3)cc12 |c:25| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50594695 (CHEMBL5209049) Show SMILES Cn1cc(CN(C2CCCCC2)C(=O)CCCN2C(CC3CCCCC3)c3cc(Oc4ccccc4)ccc3N=C2N)cn1 |c:43| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434356 (CHEMBL2386744 | US9446044, 44) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1 Show InChI InChI=1S/C17H11BrFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (Homo sapiens (Human))	BDBM50532270 (CHEMBL1236215) Show SMILES CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F |(-1.77,3.65,;-1.77,2.11,;-.43,1.34,;.9,2.11,;2.23,1.34,;3.57,2.11,;4.9,1.34,;4.9,-.2,;3.57,-.97,;2.23,-.2,;.9,-.97,;.9,-2.51,;-.43,-.2,;-1.77,-.97,;-1.77,-2.51,;-.43,-3.28,;-3.1,-3.28,;-4.44,-2.51,;-4.44,-.97,;-3.1,-.2,;-3.1,1.34,)| Show InChI InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50594713 (CHEMBL5186753) Show SMILES C(COc1ccc2N=C3N(Cc2c1)CCCc1ccccc31)CN1CCCCC1 |c:7| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	535	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM226151 (1-(4-Chloro-benzyl)-2,2-diisobutyl-2,3-dihydro-1H-...) Show SMILES CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1 Show InChI InChI=1S/C23H29ClN2O/c1-16(2)13-23(14-17(3)4)25-22(27)20-7-5-6-8-21(20)26(23)15-18-9-11-19(24)12-10-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50333590 (7-chloro-2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl...) Show SMILES COc1cc(C=Cc2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1 |w:5.4| Show InChI InChI=1S/C21H17ClN4O2/c1-13-11-26(12-23-13)18-7-3-14(9-19(18)28-2)4-8-20-24-17-10-15(22)5-6-16(17)21(27)25-20/h3-12H,1-2H3,(H,24,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113949 BindingDB Entry DOI: 10.7270/Q2M90DP7
					More data for this Ligand-Target Pair

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