Compile Data Set for Download or QSAR

Found 643 hits with Last Name = 'kelly' and Initial = 'jm'   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657005 (US20240076297, Example 13.4) Show SMILES COc1cccc2c3nc(CCS(=O)(=O)c4ccc(F)cc4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154612 (US8999957, Column 165-167, Compound 1) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NOCC1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	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	0.610	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method				Bioorg Med Chem Lett 24: 5435-8 (2015) Article DOI: 10.1016/j.bmcl.2014.10.025 BindingDB Entry DOI: 10.7270/Q2G162DS
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657010 (US20240076297, Example 13.10) Show SMILES COc1cc(F)cc2c3nc(CCS(=O)(=O)C4CC4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM103302 (SCH772984 | US8546404, 6) Show SMILES O=C(CN1CC[C@@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r| Show InChI InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme US Patent					Assay Description Activated ERK2 activity was determined in the IMAP assay format.				US Patent US8546404 (2013) BindingDB Entry DOI: 10.7270/Q2959G61
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM656993 (US20240076297, Example 5.3A | US20240076297, Examp...) Show SMILES COc1cccc2c3nc(CCC4CCc5c(C4)nnn5C4CC(F)(F)C4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM656993 (US20240076297, Example 5.3A | US20240076297, Examp...) Show SMILES COc1cccc2c3nc(CCC4CCc5c(C4)nnn5C4CC(F)(F)C4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154874 (US8999957, Table 3, Compound 147) Show SMILES CNC(=S)NNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154864 (US8999957, Table 3, Compound 137) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NN)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154863 (US8999957, Table 3, Compound 136) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(N)=O)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657018 (US20240076297, Example 13.18) Show SMILES COc1cc(F)cc2c3nc(CCCS(=O)(=O)C4CC4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154613 (US8999957, Column 165-167, Compound 2) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)N1CC(C)(O)C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154600 (US8999957, Column 153, Compound 5 | US8999957, Tab...) Show SMILES Fc1ccccc1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.2	25
Merck Sharp & Dohme Corp. US Patent					Assay Description Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154600 (US8999957, Column 153, Compound 5 | US8999957, Tab...) Show SMILES Fc1ccccc1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.2	25
Merck Sharp & Dohme Corp. US Patent					Assay Description Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154592 (US8999957, Column 143, Compound 1) Show SMILES COc1cccc(F)c1CN1CCC[C@H](C1)NC(=O)c1ccc2[nH]nc(C3=CCOCC3)c2c1 |r,t:28| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154614 (US8999957, Column 165-167, Compound 3) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657003 (US20240076297, Example 8.5B) Show SMILES COc1cccc2c3nc(CC4CC4c4ccc(cc4)C(C)(C)N)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154897 (US8999957, Table 4, Compound 2) Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nn(C)cc4c3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154900 (US8999957, Table 4, Compound 5) Show SMILES CN1C[C@@H](Cc2c(F)cccc2F)C[C@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nc(C)nn4c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.45	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108994 (CHEMBL3600555) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1| Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-35-17-11-9-15-32(35)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-36-26-30(41)18-19-33(36)39/h9,11,15,17-19,22,26,28-29H,2-8,10,12-14,16,20-21,23-25H2,1H3,(H,42,44)(H,43,45)	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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154617 (US8999957, Column 165-167, Compound 6) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154902 (US8999957, Table 4, Compound 7) Show SMILES CN1C[C@H](Cc2c(F)cccc2F)C[C@@H](C1)NC(=O)c1ccc2[nH]nc(-c3ccn4ccnc4c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.59	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657004 (US20240076297, Example 13.3) Show SMILES COc1cccc2c3nc(CCS(=O)(=O)C4CC4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154822 (US8999957, Table 3, Compound 94) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(N)=O)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108990 (CHEMBL3600551) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1| Show InChI InChI=1S/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-38-28-32(43)20-21-35(38)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-37-19-13-11-17-34(37)41/h10,12,16,18,20-21,24,28,30-31H,2-9,11,13-15,17,19,22-23,25-27H2,1H3,(H,44,46)(H,45,47)	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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...				Bioorg Med Chem 23: 5156-67 (2015) Article DOI: 10.1016/j.bmc.2015.01.031 BindingDB Entry DOI: 10.7270/Q2XS5X57
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM656995 (US20240076297, Example 5.4A) Show SMILES COc1cc(F)cc2c3nc(CCC4CCc5nn(cc5C4)C(C)C)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM103295 (US8546404, 462) Show SMILES CO[C@]1(CCN(CC(=O)N2CCN(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r| Show InChI InChI=1S/C35H35FN8O3/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme US Patent					Assay Description Activated ERK2 activity was determined in the IMAP assay format.				US Patent US8546404 (2013) BindingDB Entry DOI: 10.7270/Q2959G61
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154811 (BDBM154818 | US8999957, Table 3, Compound 83) Show SMILES CNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.41	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM103292 (US8546404, 1729 | US8546404, 469) Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:12| Show InChI InChI=1S/C38H38N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-12,15-17,21-22,27H,5-6,13-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44)/t38-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme US Patent					Assay Description Activated ERK2 activity was determined in the IMAP assay format.				US Patent US8546404 (2013) BindingDB Entry DOI: 10.7270/Q2959G61
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM34531 (US8546404, 459) Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r| Show InChI InChI=1S/C17H13N3O3S/c21-16(15-9-22-13-3-1-2-4-14(13)23-15)20-17-19-12(10-24-17)11-5-7-18-8-6-11/h1-8,10,15H,9H2,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme US Patent					Assay Description Activated ERK2 activity was determined in the IMAP assay format.				US Patent US8546404 (2013) BindingDB Entry DOI: 10.7270/Q2959G61
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM103292 (US8546404, 1729 | US8546404, 469) Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:12| Show InChI InChI=1S/C38H38N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-12,15-17,21-22,27H,5-6,13-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44)/t38-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme US Patent					Assay Description Activated ERK2 activity was determined in the IMAP assay format.				US Patent US8546404 (2013) BindingDB Entry DOI: 10.7270/Q2959G61
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154616 (US8999957, Column 165-167, Compound 5) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)N(C)C1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154601 (US8999957, Column 155, Compound 1 | US8999957, Tab...) Show SMILES CN1CC(CC(C1)c1ccccc1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154601 (US8999957, Column 155, Compound 1 | US8999957, Tab...) Show SMILES CN1CC(CC(C1)c1ccccc1)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM656982 (US20240076297, Example 4.3) Show SMILES COc1cccc2c3nc(COCc4ccsc4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154873 (US8999957, Table 3, Compound 146) Show SMILES CNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154908 (US8999957, Table 4, Compound 13) Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4ncsc4c3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.71	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657000 (US20240076297, Example 7.3A) Show SMILES COc1cc(F)cc2c3nc(CCC4CCn5c(C4)cnc5C4CC(F)(F)C4)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM656987 (US20240076297, Example 4.8) Show SMILES COc1cccc2c3nc(COCc4csc5ccccc45)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154599 (US8999957, Column 153, Compound 4 | US8999957, Tab...) Show SMILES O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.90	n/a	n/a	n/a	n/a	7.2	25
Merck Sharp & Dohme Corp. US Patent					Assay Description Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154599 (US8999957, Column 153, Compound 4 | US8999957, Tab...) Show SMILES O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.90	n/a	n/a	n/a	n/a	7.2	25
Merck Sharp & Dohme Corp. US Patent					Assay Description Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concent...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154618 (US8999957, Column 165-167, Compound 7) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)Nc1ccncc1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154898 (US8999957, Table 4, Compound 3) Show SMILES CCN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nn(C)cc4c3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.09	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM656993 (US20240076297, Example 5.3A | US20240076297, Examp...) Show SMILES COc1cccc2c3nc(CCC4CCc5c(C4)nnn5C4CC(F)(F)C4)nn3c(N)nc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM657001 (US20240076297, Example 8.4A | US20240076297, Examp...) Show SMILES COc1cc(F)cc2c3nc(CC4CC4c4ccc(cc4)C(C)(C)N)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154811 (BDBM154818 | US8999957, Table 3, Compound 83) Show SMILES CNC(=O)[C@@H]1CC[C@H](CN1Cc1c(F)cccc1OC)NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154909 (US8999957, Table 4, Compound 14) Show SMILES CN1CC(Cc2c(F)cccc2F)CC(C1)NC(=O)c1ccc2[nH]nc(-c3ccc4nsnc4c3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was a...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM657003 (US20240076297, Example 8.5B) Show SMILES COc1cccc2c3nc(CC4CC4c4ccc(cc4)C(C)(C)N)nn3c(N)nc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Mus musculus (Mouse))	BDBM154615 (US8999957, Column 165-167, Compound 4) Show SMILES COc1cccc(F)c1CN1C[C@@H](CC[C@H]1C(=O)NC1CC1)NC(=O)c1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Condition 2: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each comp...				US Patent US8999957 (2015) BindingDB Entry DOI: 10.7270/Q2GB22S9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM656990 (US20240076297, Example 4.11) Show SMILES COc1cccc2c3nc(COCC(F)(F)F)nn3c(N)nc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair

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