Compile Data Set for Download or QSAR

Found 733 hits with Last Name = 'hubbard' and Initial = 're'   

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
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254931 (US9499542, 14 | US9675594, 14) Show SMILES Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254931 (US9499542, 14 | US9675594, 14) Show SMILES Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254929 (US9499542, 12 | US9675594, 12) Show SMILES Cc1cccc(c1)-c1cc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254929 (US9499542, 12 | US9675594, 12) Show SMILES Cc1cccc(c1)-c1cc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254928 (US9499542, 11 | US9675594, 11) Show SMILES Nc1cc(-c2ccccc2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C14H10N4/c15-7-10-8-17-14-13(10)11(6-12(16)18-14)9-4-2-1-3-5-9/h1-6,8H,(H3,16,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254919 (US9499542, 2 | US9675594, 2) Show SMILES Cc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3/c1-10-3-2-4-11(7-10)13-5-6-17-15-14(13)12(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254918 (US9499542, 1 | US9675594, 1) Show SMILES COc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3O/c1-19-12-4-2-3-10(7-12)13-5-6-17-15-14(13)11(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254918 (US9499542, 1 | US9675594, 1) Show SMILES COc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3O/c1-19-12-4-2-3-10(7-12)13-5-6-17-15-14(13)11(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of human wild type LRRK2 phosphorylation at ser935 transfected in HEK293 cells after 48 hrs by in-cell Western assay				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581228 (CHEMBL5081341) Show SMILES COc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254928 (US9499542, 11 | US9675594, 11) Show SMILES Nc1cc(-c2ccccc2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C14H10N4/c15-7-10-8-17-14-13(10)11(6-12(16)18-14)9-4-2-1-3-5-9/h1-6,8H,(H3,16,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250336 (CHEMBL4068861) Show SMILES Oc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254919 (US9499542, 2 | US9675594, 2) Show SMILES Cc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3/c1-10-3-2-4-11(7-10)13-5-6-17-15-14(13)12(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581227 (CHEMBL5083242) Show SMILES COc1nc(C)nc2[nH]cc(-c3ccncc3)c12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581229 (CHEMBL5092245) Show SMILES COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519050 (CHEMBL4465591) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCC(=O)N2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(39.71,-17.53,;38.94,-16.19,;37.4,-16.19,;36.5,-17.44,;35.03,-16.97,;33.7,-17.75,;32.36,-16.98,;32.36,-15.43,;33.69,-14.66,;33.69,-13.12,;32.36,-12.35,;32.35,-10.81,;31.02,-10.05,;31.03,-8.5,;29.69,-7.74,;28.36,-8.51,;28.37,-10.06,;29.7,-10.82,;31.02,-13.13,;29.69,-12.36,;31.03,-14.66,;35.03,-15.42,;36.5,-14.95,;36.96,-13.48,;35.94,-12.35,;36.41,-10.89,;37.92,-10.56,;38.39,-9.09,;39.89,-8.77,;40.36,-7.3,;39.33,-6.16,;41.87,-6.98,;42.91,-8.13,;44.41,-7.81,;44.88,-6.34,;46.37,-5.94,;43.85,-5.2,;42.34,-5.52,;38.95,-11.7,;40.45,-11.37,;38.48,-13.17,;39.51,-14.31,)| Show InChI InChI=1S/C31H33ClN4O5S/c1-4-24-26(21-10-11-22(28(32)19(21)2)40-17-25(37)36-14-12-35(3)13-15-36)27-29(33-18-34-30(27)42-24)41-23(31(38)39)16-20-8-6-5-7-9-20/h5-11,18,23H,4,12-17H2,1-3H3,(H,38,39)/t23-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250338 (CHEMBL4077186) Show SMILES N#Cc1c[nH]c2nccc(-c3ccccc3)c12 Show InChI InChI=1S/C14H9N3/c15-8-11-9-17-14-13(11)12(6-7-16-14)10-4-2-1-3-5-10/h1-7,9H,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250338 (CHEMBL4077186) Show SMILES N#Cc1c[nH]c2nccc(-c3ccccc3)c12 Show InChI InChI=1S/C14H9N3/c15-8-11-9-17-14-13(11)12(6-7-16-14)10-4-2-1-3-5-10/h1-7,9H,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of human wild type LRRK2 phosphorylation at ser935 transfected in HEK293 cells after 48 hrs by in-cell Western assay				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250344 (CHEMBL4088961) Show SMILES Clc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H8ClN3/c15-11-3-1-2-9(6-11)12-4-5-17-14-13(12)10(7-16)8-18-14/h1-6,8H,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250336 (CHEMBL4068861) Show SMILES Oc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254921 (US9499542, 4 | US9675594, 4) Show SMILES N#Cc1c[nH]c2nccc(-c3ccsc3)c12 Show InChI InChI=1S/C12H7N3S/c13-5-9-6-15-12-11(9)10(1-3-14-12)8-2-4-16-7-8/h1-4,6-7H,(H,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581225 (CHEMBL5091344) Show SMILES Cc1nc(N)c2c(C#N)c([nH]c2n1)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519039 (CHEMBL4450734) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cc(CN2CCN(C)CC2)c(O)c(Cl)c1C |r,wU:10.10,(17.24,-17.95,;16.47,-16.62,;14.93,-16.62,;14.03,-17.87,;12.57,-17.39,;11.23,-18.17,;9.89,-17.4,;9.89,-15.85,;11.23,-15.08,;11.23,-13.54,;9.89,-12.78,;9.89,-11.24,;8.56,-10.47,;8.56,-8.93,;7.23,-8.16,;5.89,-8.93,;5.9,-10.48,;7.24,-11.24,;8.56,-13.55,;7.23,-12.78,;8.56,-15.09,;12.57,-15.85,;14.03,-15.37,;14.5,-13.91,;13.47,-12.77,;13.94,-11.31,;12.91,-10.17,;13.38,-8.7,;14.89,-8.38,;15.36,-6.92,;14.33,-5.78,;14.81,-4.31,;12.83,-6.1,;12.35,-7.57,;15.45,-10.98,;15.92,-9.52,;16.48,-12.12,;17.99,-11.8,;16.01,-13.59,;17.05,-14.73,)| Show InChI InChI=1S/C30H33ClN4O4S/c1-4-23-24(21-15-20(27(36)26(31)18(21)2)16-35-12-10-34(3)11-13-35)25-28(32-17-33-29(25)40-23)39-22(30(37)38)14-19-8-6-5-7-9-19/h5-9,15,17,22,36H,4,10-14,16H2,1-3H3,(H,37,38)/t22-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519040 (CHEMBL4537357) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cc(N2CCN(C)CC2)c(O)c(Cl)c1C |r,wU:10.10,(62.82,-50.77,;62.05,-49.44,;60.51,-49.44,;59.61,-50.69,;58.14,-50.21,;56.81,-50.99,;55.47,-50.22,;55.47,-48.68,;56.81,-47.91,;56.8,-46.37,;55.47,-45.6,;55.47,-44.06,;54.13,-43.29,;54.14,-41.75,;52.8,-40.98,;51.47,-41.76,;51.48,-43.3,;52.81,-44.06,;54.14,-46.37,;52.8,-45.6,;54.14,-47.91,;58.14,-48.67,;59.61,-48.19,;60.08,-46.73,;59.05,-45.6,;59.52,-44.13,;58.48,-42.99,;58.96,-41.53,;57.93,-40.39,;56.42,-40.71,;55.39,-39.57,;55.95,-42.18,;56.98,-43.33,;61.03,-43.81,;61.5,-42.34,;62.06,-44.94,;63.57,-44.62,;61.59,-46.41,;62.62,-47.56,)| Show InChI InChI=1S/C29H31ClN4O4S/c1-4-22-23(19-15-20(26(35)25(30)17(19)2)34-12-10-33(3)11-13-34)24-27(31-16-32-28(24)39-22)38-21(29(36)37)14-18-8-6-5-7-9-18/h5-9,15-16,21,35H,4,10-14H2,1-3H3,(H,36,37)/t21-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519052 (CHEMBL4515048) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(O)c(Cl)c1C |r,wU:10.10,(19.06,-48.95,;18.29,-47.62,;16.75,-47.62,;15.85,-48.87,;14.39,-48.39,;13.05,-49.17,;11.71,-48.4,;11.71,-46.85,;13.05,-46.08,;13.05,-44.54,;11.71,-43.78,;11.71,-42.24,;10.38,-41.47,;10.38,-39.93,;9.05,-39.16,;7.71,-39.93,;7.72,-41.48,;9.06,-42.24,;10.38,-44.55,;9.05,-43.78,;10.38,-46.09,;14.39,-46.85,;15.85,-46.37,;16.32,-44.91,;15.29,-43.77,;15.76,-42.31,;17.27,-41.98,;17.74,-40.52,;18.3,-43.12,;19.81,-42.8,;17.84,-44.59,;18.87,-45.73,)| Show InChI InChI=1S/C24H21ClN2O4S/c1-3-18-19(15-9-10-16(28)21(25)13(15)2)20-22(26-12-27-23(20)32-18)31-17(24(29)30)11-14-7-5-4-6-8-14/h4-10,12,17,28H,3,11H2,1-2H3,(H,29,30)/t17-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581222 (CHEMBL5091537) Show SMILES Cc1nc(N)c2c(C#N)c(-c3cccc(F)c3F)n(C)c2n1 |(67.73,-22.18,;66.4,-21.41,;65.06,-22.19,;63.72,-21.41,;62.38,-22.19,;63.72,-19.87,;62.58,-18.84,;61.07,-19.16,;59.55,-19.48,;63.2,-17.43,;62.43,-16.1,;60.9,-16.1,;60.13,-14.78,;60.9,-13.43,;62.44,-13.43,;63.2,-12.1,;63.21,-14.76,;64.74,-14.76,;64.74,-17.59,;65.77,-16.44,;65.06,-19.1,;66.4,-19.87,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM254921 (US9499542, 4 | US9675594, 4) Show SMILES N#Cc1c[nH]c2nccc(-c3ccsc3)c12 Show InChI InChI=1S/C12H7N3S/c13-5-9-6-15-12-11(9)10(1-3-14-12)8-2-4-16-7-8/h1-4,6-7H,(H,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519059 (CHEMBL4573959) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cc2cc(CN(C)C)oc2c(Cl)c1C |r,wU:10.10,(65.57,-17.15,;64.8,-15.82,;63.26,-15.82,;62.36,-17.06,;60.89,-16.59,;59.56,-17.37,;58.21,-16.6,;58.22,-15.05,;59.55,-14.28,;59.55,-12.74,;58.22,-11.97,;58.21,-10.43,;56.88,-9.67,;56.89,-8.13,;55.55,-7.36,;54.22,-8.13,;54.22,-9.68,;55.56,-10.44,;56.88,-12.75,;55.55,-11.98,;56.89,-14.29,;60.89,-15.05,;62.36,-14.57,;62.82,-13.1,;61.8,-11.97,;62.26,-10.51,;61.48,-9.17,;62.51,-8.01,;62.18,-6.51,;63.32,-5.47,;62.99,-3.97,;64.79,-5.94,;63.93,-8.64,;63.78,-10.18,;64.81,-11.32,;66.31,-10.99,;64.34,-12.79,;65.37,-13.93,)| Show InChI InChI=1S/C29H28ClN3O4S/c1-5-22-23(20-13-18-12-19(14-33(3)4)36-26(18)25(30)16(20)2)24-27(31-15-32-28(24)38-22)37-21(29(34)35)11-17-9-7-6-8-10-17/h6-10,12-13,15,21H,5,11,14H2,1-4H3,(H,34,35)/t21-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250344 (CHEMBL4088961) Show SMILES Clc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H8ClN3/c15-11-3-1-2-9(6-11)12-4-5-17-14-13(12)10(7-16)8-18-14/h1-6,8H,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250346 (CHEMBL4075407) Show SMILES Cc1ccc(cc1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3/c1-10-2-4-11(5-3-10)13-6-7-17-15-14(13)12(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50381865 (CHEMBL2023701) Show SMILES COc1ccc(cc1)-c1cc(N)nc(N)n1 Show InChI InChI=1S/C11H12N4O/c1-16-8-4-2-7(3-5-8)9-6-10(12)15-11(13)14-9/h2-6H,1H3,(H4,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581221 (CHEMBL5076663) Show SMILES CCn1c(c(C#N)c2c(N)nc(C)nc12)-c1cccc(F)c1F |(54.34,-17.21,;52.83,-16.89,;51.8,-18.03,;50.27,-17.87,;49.64,-19.29,;48.13,-19.61,;46.62,-19.93,;50.78,-20.31,;50.78,-21.86,;49.44,-22.64,;52.12,-22.64,;53.46,-21.86,;54.8,-22.63,;53.46,-20.31,;52.12,-19.55,;49.5,-16.54,;47.97,-16.55,;47.19,-15.22,;47.96,-13.88,;49.5,-13.88,;50.27,-12.55,;50.27,-15.21,;51.81,-15.21,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581231 (CHEMBL5090400) Show SMILES COc1nc(C)nc2[nH]cc(-c3ccnc(F)c3)c12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250346 (CHEMBL4075407) Show SMILES Cc1ccc(cc1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3/c1-10-2-4-11(5-3-10)13-6-7-17-15-14(13)12(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50469617 (CHEMBL4066167) Show SMILES Clc1ccc(cc1)-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H8ClN3/c15-11-3-1-9(2-4-11)12-5-6-17-14-13(12)10(7-16)8-18-14/h1-6,8H,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	136	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581224 (CHEMBL5086979) Show SMILES Cc1nc(N)c2c(C#N)c(-c3cccnc3)n(C)c2n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250339 (CHEMBL4092537) Show SMILES Clc1ccccc1-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H8ClN3/c15-12-4-2-1-3-10(12)11-5-6-17-14-13(11)9(7-16)8-18-14/h1-6,8H,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	225	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519023 (CHEMBL4437381) Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3OC)C(O)=O)c2c1-c1cccc(Cl)c1C |r,wU:10.10,(39.83,-31.86,;39.06,-30.53,;37.52,-30.53,;36.62,-31.78,;35.15,-31.3,;33.82,-32.08,;32.48,-31.31,;32.48,-29.76,;33.82,-28.99,;33.81,-27.45,;32.48,-26.69,;32.48,-25.15,;31.14,-24.38,;29.82,-25.15,;28.49,-24.39,;28.48,-22.84,;29.81,-22.07,;31.15,-22.84,;32.48,-22.07,;33.81,-22.84,;31.15,-27.46,;29.81,-26.69,;31.15,-29,;35.15,-29.76,;36.62,-29.28,;37.09,-27.82,;36.06,-26.68,;36.53,-25.22,;38.04,-24.89,;39.07,-26.03,;40.57,-25.71,;38.6,-27.5,;39.63,-28.64,)| Show InChI InChI=1S/C25H24ClN3O3S/c1-4-20-21(16-9-7-10-17(26)14(16)2)22-23(27-13-28-24(22)33-20)29-18(25(30)31)12-15-8-5-6-11-19(15)32-3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)(H,27,28,29)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519043 (CHEMBL4443008) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc(Br)c1C |r,wU:10.10,(17.07,-14.5,;16.3,-13.16,;14.76,-13.16,;13.86,-14.41,;12.4,-13.94,;11.06,-14.71,;9.72,-13.94,;9.72,-12.4,;11.06,-11.63,;11.06,-10.09,;9.72,-9.32,;9.72,-7.78,;8.38,-7.01,;8.39,-5.47,;7.06,-4.71,;5.72,-5.48,;5.73,-7.03,;7.07,-7.79,;8.39,-10.09,;7.06,-9.33,;8.39,-11.63,;12.4,-12.39,;13.86,-11.92,;14.33,-10.45,;13.3,-9.32,;13.77,-7.86,;15.28,-7.53,;16.31,-8.67,;17.82,-8.34,;15.84,-10.13,;16.88,-11.28,)| Show InChI InChI=1S/C24H21BrN2O3S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)30-18(24(28)29)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,28,29)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519043 (CHEMBL4443008) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc(Br)c1C |r,wU:10.10,(17.07,-14.5,;16.3,-13.16,;14.76,-13.16,;13.86,-14.41,;12.4,-13.94,;11.06,-14.71,;9.72,-13.94,;9.72,-12.4,;11.06,-11.63,;11.06,-10.09,;9.72,-9.32,;9.72,-7.78,;8.38,-7.01,;8.39,-5.47,;7.06,-4.71,;5.72,-5.48,;5.73,-7.03,;7.07,-7.79,;8.39,-10.09,;7.06,-9.33,;8.39,-11.63,;12.4,-12.39,;13.86,-11.92,;14.33,-10.45,;13.3,-9.32,;13.77,-7.86,;15.28,-7.53,;16.31,-8.67,;17.82,-8.34,;15.84,-10.13,;16.88,-11.28,)| Show InChI InChI=1S/C24H21BrN2O3S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)30-18(24(28)29)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,28,29)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519042 (CHEMBL4515659) Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc(Cl)c1C |r,wU:10.10,(17.11,-30.89,;16.34,-29.56,;14.8,-29.56,;13.9,-30.8,;12.43,-30.33,;11.1,-31.11,;9.76,-30.34,;9.76,-28.79,;11.1,-28.02,;11.09,-26.48,;9.76,-25.71,;9.76,-24.17,;8.42,-23.41,;8.43,-21.86,;7.09,-21.1,;5.76,-21.87,;5.77,-23.42,;7.1,-24.18,;8.43,-26.49,;7.09,-25.72,;8.43,-28.03,;12.43,-28.79,;13.9,-28.31,;14.37,-26.84,;13.34,-25.71,;13.81,-24.25,;15.32,-23.92,;16.35,-25.06,;17.86,-24.73,;15.88,-26.53,;16.91,-27.67,)| Show InChI InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250339 (CHEMBL4092537) Show SMILES Clc1ccccc1-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H8ClN3/c15-12-4-2-1-3-10(12)11-5-6-17-14-13(11)9(7-16)8-18-14/h1-6,8H,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	538	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519044 (CHEMBL4456457) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc2[nH]ccc12 |r,wU:10.10,(19.32,-30,;18.55,-28.66,;17.01,-28.66,;16.11,-29.91,;14.64,-29.44,;13.31,-30.21,;11.97,-29.44,;11.97,-27.9,;13.31,-27.13,;13.3,-25.59,;11.97,-24.82,;11.97,-23.28,;10.63,-22.51,;10.64,-20.97,;9.3,-20.21,;7.97,-20.98,;7.98,-22.53,;9.31,-23.29,;10.64,-25.59,;9.3,-24.83,;10.64,-27.13,;14.64,-27.89,;16.11,-27.42,;16.58,-25.95,;15.55,-24.82,;16.02,-23.36,;17.53,-23.03,;18.56,-24.17,;20.1,-24.16,;20.58,-25.62,;19.34,-26.54,;18.09,-25.63,)| Show InChI InChI=1S/C25H21N3O3S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)31-19(25(29)30)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,29,30)/t19-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519044 (CHEMBL4456457) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc2[nH]ccc12 |r,wU:10.10,(19.32,-30,;18.55,-28.66,;17.01,-28.66,;16.11,-29.91,;14.64,-29.44,;13.31,-30.21,;11.97,-29.44,;11.97,-27.9,;13.31,-27.13,;13.3,-25.59,;11.97,-24.82,;11.97,-23.28,;10.63,-22.51,;10.64,-20.97,;9.3,-20.21,;7.97,-20.98,;7.98,-22.53,;9.31,-23.29,;10.64,-25.59,;9.3,-24.83,;10.64,-27.13,;14.64,-27.89,;16.11,-27.42,;16.58,-25.95,;15.55,-24.82,;16.02,-23.36,;17.53,-23.03,;18.56,-24.17,;20.1,-24.16,;20.58,-25.62,;19.34,-26.54,;18.09,-25.63,)| Show InChI InChI=1S/C25H21N3O3S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)31-19(25(29)30)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,29,30)/t19-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50250345 (CHEMBL4076248) Show SMILES Cc1ccccc1-c1ccnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C15H11N3/c1-10-4-2-3-5-12(10)13-6-7-17-15-14(13)11(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	783	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...				J Med Chem 60: 8945-8962 (2017) Article DOI: 10.1021/acs.jmedchem.7b01186 BindingDB Entry DOI: 10.7270/Q2BR8VMR
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519051 (CHEMBL4452148) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc(Cl)c1C |r,wU:10.10,(57.1,-14.15,;56.33,-12.81,;54.79,-12.81,;53.89,-14.06,;52.42,-13.59,;51.09,-14.36,;49.75,-13.59,;49.75,-12.05,;51.08,-11.28,;51.08,-9.74,;49.75,-8.97,;49.74,-7.43,;48.41,-6.66,;48.42,-5.12,;47.08,-4.36,;45.75,-5.13,;45.76,-6.68,;47.09,-7.44,;48.41,-9.74,;47.08,-8.98,;48.42,-11.28,;52.42,-12.04,;53.89,-11.57,;54.35,-10.1,;53.33,-8.97,;53.8,-7.51,;55.31,-7.18,;56.34,-8.32,;57.84,-7.99,;55.87,-9.78,;56.9,-10.93,)| Show InChI InChI=1S/C24H21ClN2O3S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)30-18(24(28)29)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,28,29)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50581220 (CHEMBL5085619) Show SMILES CCn1c(c(C#N)c2c(N)nc(C)nc12)-c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519058 (CHEMBL4473708) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccccc1C |r,wU:10.10,(41.11,-47.36,;40.34,-46.02,;38.8,-46.03,;37.9,-47.27,;36.43,-46.8,;35.1,-47.58,;33.76,-46.81,;33.76,-45.26,;35.09,-44.49,;35.09,-42.95,;33.76,-42.18,;33.75,-40.64,;32.42,-39.88,;32.42,-38.33,;31.09,-37.57,;29.76,-38.34,;29.76,-39.89,;31.1,-40.65,;32.42,-42.96,;31.09,-42.19,;32.43,-44.5,;36.43,-45.25,;37.9,-44.78,;38.36,-43.31,;37.34,-42.18,;37.8,-40.72,;39.32,-40.39,;40.35,-41.53,;39.88,-43,;40.91,-44.14,)| Show InChI InChI=1S/C24H22N2O3S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)29-18(24(27)28)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,27,28)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519058 (CHEMBL4473708) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccccc1C |r,wU:10.10,(41.11,-47.36,;40.34,-46.02,;38.8,-46.03,;37.9,-47.27,;36.43,-46.8,;35.1,-47.58,;33.76,-46.81,;33.76,-45.26,;35.09,-44.49,;35.09,-42.95,;33.76,-42.18,;33.75,-40.64,;32.42,-39.88,;32.42,-38.33,;31.09,-37.57,;29.76,-38.34,;29.76,-39.89,;31.1,-40.65,;32.42,-42.96,;31.09,-42.19,;32.43,-44.5,;36.43,-45.25,;37.9,-44.78,;38.36,-43.31,;37.34,-42.18,;37.8,-40.72,;39.32,-40.39,;40.35,-41.53,;39.88,-43,;40.91,-44.14,)| Show InChI InChI=1S/C24H22N2O3S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)29-18(24(27)28)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,27,28)/t18-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50519047 (CHEMBL4521569) Show SMILES CCNS(=O)(=O)c1cccc(c1)-c1nc(N[C@H](C)C(O)=O)c2c(c(CC)sc2n1)-c1cccc(Oc2ccc(F)cc2)c1 |r| Show InChI InChI=1S/C31H29FN4O5S2/c1-4-25-26(19-8-6-10-23(16-19)41-22-14-12-21(32)13-15-22)27-29(34-18(3)31(37)38)35-28(36-30(27)42-25)20-9-7-11-24(17-20)43(39,40)33-5-2/h6-18,33H,4-5H2,1-3H3,(H,37,38)(H,34,35,36)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Es...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134 BindingDB Entry DOI: 10.7270/Q2DZ0CPH
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50028122 (2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...) Show SMILES Nc1nc2[nH]ccc2c(=O)[nH]1 Show InChI InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00024 BindingDB Entry DOI: 10.7270/Q28W3J52
					More data for this Ligand-Target Pair				3D Structure (crystal)

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