Compile Data Set for Download or QSAR

Found 1616 hits with Last Name = 'tao' and Initial = 'w'   

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
Sucrase-isomaltase, intestinal (Rattus norvegicus (Rat))	BDBM50612995 (CHEMBL5276586) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sucrase-isomaltase, intestinal (Rattus norvegicus (Rat))	BDBM50612998 (CHEMBL5269400) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sucrase-isomaltase, intestinal (Rattus norvegicus (Rat))	BDBM50613001 (CHEMBL5268739) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sucrase-isomaltase, intestinal (Rattus norvegicus (Rat))	BDBM50613004 (CHEMBL5282029) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sucrase-isomaltase, intestinal (Rattus norvegicus (Rat))	BDBM50612994 (CHEMBL5283777) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Lysosomal alpha-glucosidase (Rattus norvegicus)	BDBM50612995 (CHEMBL5276586) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Lysosomal alpha-glucosidase (Rattus norvegicus)	BDBM50612998 (CHEMBL5269400) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Lysosomal alpha-glucosidase (Rattus norvegicus)	BDBM50613001 (CHEMBL5268739) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Lysosomal alpha-glucosidase (Rattus norvegicus)	BDBM50613004 (CHEMBL5282029) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Lysosomal alpha-glucosidase (Rattus norvegicus)	BDBM50612994 (CHEMBL5283777) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM554453 (US11332492, Example 2) Show SMILES O[C@@H]1[C@@H](COCP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc2c(nc(Cl)nc12)N1CC2(C1)CCc1ccccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0130	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleoti...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NZ8BVJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379642 (CHEMBL2011352) Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1 Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CHK1 by time resolved fluorescence assay				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379643 (CHEMBL2011353) Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1 Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CHK1 by time resolved fluorescence assay				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379641 (CHEMBL2010809) Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1 Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CHK1 by time resolved fluorescence assay				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379652 (CHEMBL2013170) Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1 Show InChI InChI=1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CHK1 by time resolved fluorescence assay				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379651 (CHEMBL2013169) Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1 Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CHK1 by time resolved fluorescence assay				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550787 (7-Phenyl-8-(quinolin-6-yl)-[1,2,4]triazolo[4,3-c]p...) Show SMILES Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550787 (7-Phenyl-8-(quinolin-6-yl)-[1,2,4]triazolo[4,3-c]p...) Show SMILES Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM554456 (US11332492, Example 5) Show SMILES O[C@@H]1[C@@H](COCP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc2c(nc(Cl)nc12)N1CC2(C1)OCc1cc(Cl)ccc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0740	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleoti...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NZ8BVJ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550788 (8-(2-Chloro-6-methylpyridin-4-yl)-7-phenyl-[1,2,4]...) Show SMILES Cc1cc(cc(Cl)n1)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550788 (8-(2-Chloro-6-methylpyridin-4-yl)-7-phenyl-[1,2,4]...) Show SMILES Cc1cc(cc(Cl)n1)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550788 (8-(2-Chloro-6-methylpyridin-4-yl)-7-phenyl-[1,2,4]...) Show SMILES Cc1cc(cc(Cl)n1)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550795 (8-(8-Methylquinolin-6-yl)-7-phenyl-[1,2,4]triazolo...) Show SMILES Cc1cc(cc2cccnc12)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550795 (8-(8-Methylquinolin-6-yl)-7-phenyl-[1,2,4]triazolo...) Show SMILES Cc1cc(cc2cccnc12)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50493576 (CHEMBL2435828) Show SMILES CCCc1nc2c(C)cc(NC(=O)CCc3ccccc3)cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O Show InChI InChI=1S/C34H33N3O3/c1-3-9-31-36-33-23(2)20-27(35-32(38)19-16-24-10-5-4-6-11-24)21-30(33)37(31)22-25-14-17-26(18-15-25)28-12-7-8-13-29(28)34(39)40/h4-8,10-15,17-18,20-21H,3,9,16,19,22H2,1-2H3,(H,35,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Technology Curated by ChEMBL					Assay Description Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis				Eur J Med Chem 69: 44-54 (2013) Article DOI: 10.1016/j.ejmech.2013.08.014 BindingDB Entry DOI: 10.7270/Q2PK0K32
					More data for this Ligand-Target Pair
Histone-binding protein RBBP4/Histone-lysine N-methyltransferase EZH1/Polycomb protein EED/Polycomb protein SUZ12/Zinc finger protein AEBP2 (Homo sapiens (Human))	BDBM50287072 (CHEMBL4159112 | US10759787, Example 12 | US1105981...) Show SMILES CCN(C1CCOCC1)c1cc2oc(CN3CCN(C)CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1CC Show InChI InChI=1S/C32H45N5O5/c1-6-24-27(37(7-2)22-8-14-41-15-9-22)18-29-25(17-23(42-29)20-36-12-10-35(4)11-13-36)30(24)32(39)33-19-26-28(40-5)16-21(3)34-31(26)38/h16-18,22H,6-15,19-20H2,1-5H3,(H,33,39)(H,34,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Hengrui Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected ...				ACS Med Chem Lett 9: 98-102 (2018) Article DOI: 10.1021/acsmedchemlett.7b00437 BindingDB Entry DOI: 10.7270/Q2ZS3028
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50139058 (CHEMBL3752213) Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnc(NC[C@H](C)NC(=O)OC)cc2cc1OC |r,wU:23.24,(-13.09,.93,;-12.02,1.55,;-10.69,.78,;-9.35,1.54,;-9.35,2.78,;-8.28,2.16,;-8.02,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-4.01,1.54,;-5.35,.77,;-5.35,-.46,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;4,-1.54,;5.33,-.76,;6.67,-1.53,;6.67,-2.76,;8,-.76,;9.34,-1.53,;9.34,-2.76,;10.67,-.75,;11.74,-1.37,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-4.01,-1.54,;-4.01,-2.77,)| Show InChI InChI=1S/C24H28F2N4O5S/c1-5-8-36(32,33)30-19-7-6-18(25)22(23(19)26)17-9-16-13-28-21(11-15(16)10-20(17)34-3)27-12-14(2)29-24(31)35-4/h6-7,9-11,13-14,30H,5,8,12H2,1-4H3,(H,27,28)(H,29,31)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Hengrui Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay				Bioorg Med Chem Lett 26: 819-23 (2016) Article DOI: 10.1016/j.bmcl.2015.12.086 BindingDB Entry DOI: 10.7270/Q2W097S9
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM554452 (US11332492, Example 1) Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COCP(O)(O)=O)n1ncc2c(nc(Cl)nc12)N1CC2(C1)CCCCC2 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleoti...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NZ8BVJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM12133 (3-(Indol-2-yl)indazole 23 | [5-(3-{5-[(4-fluoropip...) Show SMILES NCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1 Show InChI InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	7.5	22
Merck Research Laboratories					Assay Description Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...				Bioorg Med Chem Lett 16: 6049-53 (2006) Article DOI: 10.1016/j.bmcl.2006.08.118 BindingDB Entry DOI: 10.7270/Q29P2ZVV
					More data for this Ligand-Target Pair				3D Structure (docked)
5'-nucleotidase (Homo sapiens (Human))	BDBM554473 (US11332492, Example 7) Show SMILES COc1ccc2c(CCC22CN(C2)c2nc(Cl)nc3n(ncc23)[C@@H]2O[C@H](COCP(O)(O)=O)[C@@H](O)[C@H]2O)c1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleoti...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NZ8BVJ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550797 (8-(7-Fluoro-1H-indazol-5-yl)-7-phenyl-[1,2,4]triaz...) Show SMILES Nc1nc(-c2ccccc2)c(-c2cc(F)c3[nH]ncc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550804 (8-(2,6-Dimethylpyridin-4-yl)-7-phenyl-[1,2,4]triaz...) Show SMILES Cc1cc(cc(C)n1)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550804 (8-(2,6-Dimethylpyridin-4-yl)-7-phenyl-[1,2,4]triaz...) Show SMILES Cc1cc(cc(C)n1)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550799 (8-(8-Fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo...) Show SMILES Nc1nc(-c2ccccc2)c(-c2cc(F)c3ncccc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550799 (8-(8-Fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo...) Show SMILES Nc1nc(-c2ccccc2)c(-c2cc(F)c3ncccc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550807 (8-(2-Chloro-6-methylpyridin-4-yl)-7-(4-fluoropheny...) Show SMILES Cc1cc(cc(Cl)n1)-c1c(nc(N)n2cnnc12)-c1ccc(F)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550807 (8-(2-Chloro-6-methylpyridin-4-yl)-7-(4-fluoropheny...) Show SMILES Cc1cc(cc(Cl)n1)-c1c(nc(N)n2cnnc12)-c1ccc(F)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550800 (8-(2-Methyl-6-(trifluoromethyl)pyridin-4-yl)-7-(5-...) Show SMILES Cc1ccc(o1)-c1nc(N)n2cnnc2c1-c1cc(C)nc(c1)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550832 (8-(2-Chloro-6-methylpyridin-4-yl)-7-(p-tolyl)-[1,2...) Show SMILES Cc1ccc(cc1)-c1nc(N)n2cnnc2c1-c1cc(C)nc(Cl)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550800 (8-(2-Methyl-6-(trifluoromethyl)pyridin-4-yl)-7-(5-...) Show SMILES Cc1ccc(o1)-c1nc(N)n2cnnc2c1-c1cc(C)nc(c1)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550843 (5-(5-Amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidi...) Show SMILES CC(C)n1cc(ccc1=O)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (Homo sapiens (Human))	BDBM24103 (1,4-diaryl-4,5-dihydropyrazole, 25 | 1-[(4R)-4-[3-...) Show SMILES CN(C)CCC[C@]1(CN(N=C1C(C)=O)c1cc(C)ccc1F)c1ccccc1 |r,c:9| Show InChI InChI=1S/C23H28FN3O/c1-17-11-12-20(24)21(15-17)27-16-23(13-8-14-26(3)4,22(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.0	23
Merck Research Laboratories					Assay Description The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...				Bioorg Med Chem Lett 17: 5677-82 (2007) Article DOI: 10.1016/j.bmcl.2007.07.074 BindingDB Entry DOI: 10.7270/Q20C4T36
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550786 (8-(2-Methyl-6-(trifluoromethyl)pyridin-4-yl)-7-phe...) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550817 (8-(2-Chloro-6-(trifluoromethyl)pyridin-4-yl)-7-phe...) Show SMILES Nc1nc(-c2ccccc2)c(-c2cc(Cl)nc(c2)C(F)(F)F)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550786 (8-(2-Methyl-6-(trifluoromethyl)pyridin-4-yl)-7-phe...) Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1c(nc(N)n2cnnc12)-c1ccccc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM12134 (2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...) Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1 Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	7.5	22
Merck Research Laboratories					Assay Description Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...				Bioorg Med Chem Lett 16: 6049-53 (2006) Article DOI: 10.1016/j.bmcl.2006.08.118 BindingDB Entry DOI: 10.7270/Q29P2ZVV
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550802 (7-Phenyl-8-(7-(trifluoromethyl)-1H-indazol-5-yl)-[...) Show SMILES Nc1nc(-c2ccccc2)c(-c2cc(c3[nH]ncc3c2)C(F)(F)F)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
5'-nucleotidase (Homo sapiens (Human))	BDBM554472 (US11332492, Example 6) Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COCP(O)(O)=O)n1ncc2c(nc(Cl)nc12)N1CC2(C1)CCc1ccc(F)cc21 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleoti...				Citation and Details BindingDB Entry DOI: 10.7270/Q2NZ8BVJ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550803 (8-(1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c...) Show SMILES Nc1nc(-c2ccccc2)c(-c2ccc3[nH]ncc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM550803 (8-(1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c...) Show SMILES Nc1nc(-c2ccccc2)c(-c2ccc3[nH]ncc3c2)c2nncn12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description CHO-K1/A2aR cells were cultured in DMEM/F12 medium containing 10% fetal bovine serum and 800 μg/ml bleomycin. The cells were digested with the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ZK5KWR
					More data for this Ligand-Target Pair

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