Compile Data Set for Download or QSAR

Found 996 hits with Last Name = 'oliveira' and Initial = 'c'   

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
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019696 (CHEMBL3286557) Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1 Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Helmholtz-Zentrum Dresden-Rossendorf eV Curated by ChEMBL					Assay Description Competitive inhibition of VEGFR2 by qPCR method				Bioorg Med Chem Lett 22: 2850-5 (2012) Article DOI: 10.1016/j.bmcl.2012.02.068 BindingDB Entry DOI: 10.7270/Q2CZ3878
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019685 (CHEMBL3286556) Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r| Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019682 (CHEMBL3286564) Show SMILES C(c1ccccc1)c1nc2CCNCCc2c(n1)N1CCOCC1 Show InChI InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)14-18-21-17-7-9-20-8-6-16(17)19(22-18)23-10-12-24-13-11-23/h1-5,20H,6-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019664 (CHEMBL3286562) Show SMILES CCNc1nc(Cc2ccccc2)nc2CCNCCc12 Show InChI InChI=1S/C17H22N4/c1-2-19-17-14-8-10-18-11-9-15(14)20-16(21-17)12-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019691 (CHEMBL3286565) Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1 Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019663 (CHEMBL3286561) Show SMILES CNc1nc(Cc2ccccc2)nc2CCNCCc12 Show InChI InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019662 (CHEMBL3286560) Show SMILES COc1nc(Cc2ccccc2)nc2CCNCCc12 Show InChI InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019691 (CHEMBL3286565) Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1 Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019692 (CHEMBL3286566) Show SMILES CNc1nc(nc2CCNCCc12)C(C)(C)c1ccccc1 Show InChI InChI=1S/C18H24N4/c1-18(2,13-7-5-4-6-8-13)17-21-15-10-12-20-11-9-14(15)16(19-3)22-17/h4-8,20H,9-12H2,1-3H3,(H,19,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019695 (CHEMBL3286555) Show SMILES CNc1nc(Cc2ccccc2)nc2[C@H](C)CNCCc12 |r| Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019694 (CHEMBL3286554) Show SMILES CNc1nc(nc2CCNCCc12)C1(CC1)c1ccccc1 Show InChI InChI=1S/C18H22N4/c1-19-16-14-7-11-20-12-8-15(14)21-17(22-16)18(9-10-18)13-5-3-2-4-6-13/h2-6,20H,7-12H2,1H3,(H,19,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50342538 (2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...) Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1 Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019674 (CHEMBL3286563) Show SMILES CN(C)c1nc(Cc2ccccc2)nc2CCNCCc12 Show InChI InChI=1S/C17H22N4/c1-21(2)17-14-8-10-18-11-9-15(14)19-16(20-17)12-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	233	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50019661 (CHEMBL3286559) Show SMILES Nc1nc(Cc2ccccc2)nc2CCNCCc12 Show InChI InChI=1S/C15H18N4/c16-15-12-6-8-17-9-7-13(12)18-14(19-15)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,16,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	958	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay				J Med Chem 57: 5258-69 (2014) Article DOI: 10.1021/jm5003292 BindingDB Entry DOI: 10.7270/Q2J104RF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292422 (CHEMBL4175724) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)C1 Show InChI InChI=1S/C20H22N4O4/c25-19-2-1-11-23(14-19)13-16-3-7-17(8-4-16)20(26)22-21-12-15-5-9-18(10-6-15)24(27)28/h3-10,12,19,25H,1-2,11,13-14H2,(H,22,26)/b21-12+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292422 (CHEMBL4175724) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)C1 Show InChI InChI=1S/C20H22N4O4/c25-19-2-1-11-23(14-19)13-16-3-7-17(8-4-16)20(26)22-21-12-15-5-9-18(10-6-15)24(27)28/h3-10,12,19,25H,1-2,11,13-14H2,(H,22,26)/b21-12+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524422 (CHEMBL4557635) Show SMILES COc1ccc(cc1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C19H30N2O4/c1-19(2,3)21(23)13-9-7-6-8-12-20-18(22)15-10-11-16(24-4)17(14-15)25-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,20,22)/b21-13-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292419 (CHEMBL4163724) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(Cl)cc2)C1 Show InChI InChI=1S/C20H22ClN3O2/c21-18-9-5-15(6-10-18)12-22-23-20(26)17-7-3-16(4-8-17)13-24-11-1-2-19(25)14-24/h3-10,12,19,25H,1-2,11,13-14H2,(H,23,26)/b22-12+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292419 (CHEMBL4163724) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(Cl)cc2)C1 Show InChI InChI=1S/C20H22ClN3O2/c21-18-9-5-15(6-10-18)12-22-23-20(26)17-7-3-16(4-8-17)13-24-11-1-2-19(25)14-24/h3-10,12,19,25H,1-2,11,13-14H2,(H,23,26)/b22-12+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292536 (CHEMBL4170841) Show SMILES CSc1ccc(\C=N\NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1 Show InChI InChI=1S/C21H25N3O2S/c1-27-20-10-6-16(7-11-20)13-22-23-21(26)18-8-4-17(5-9-18)14-24-12-2-3-19(25)15-24/h4-11,13,19,25H,2-3,12,14-15H2,1H3,(H,23,26)/b22-13+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Apparent affinity to inhibit binding of [3H]-pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292536 (CHEMBL4170841) Show SMILES CSc1ccc(\C=N\NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1 Show InChI InChI=1S/C21H25N3O2S/c1-27-20-10-6-16(7-11-20)13-22-23-21(26)18-8-4-17(5-9-18)14-24-12-2-3-19(25)15-24/h4-11,13,19,25H,2-3,12,14-15H2,1H3,(H,23,26)/b22-13+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Apparent affinity to inhibit binding of [3H]-pCCK-8 to Cholecystokinin type A receptor of guinea pig pancreatic membranes				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292510 (CHEMBL4172314) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(cc2)N2CCCCC2)C1 Show InChI InChI=1S/C25H32N4O2/c30-24-5-4-14-28(19-24)18-21-6-10-22(11-7-21)25(31)27-26-17-20-8-12-23(13-9-20)29-15-2-1-3-16-29/h6-13,17,24,30H,1-5,14-16,18-19H2,(H,27,31)/b26-17+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292510 (CHEMBL4172314) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(cc2)N2CCCCC2)C1 Show InChI InChI=1S/C25H32N4O2/c30-24-5-4-14-28(19-24)18-21-6-10-22(11-7-21)25(31)27-26-17-20-8-12-23(13-9-20)29-15-2-1-3-16-29/h6-13,17,24,30H,1-5,14-16,18-19H2,(H,27,31)/b26-17+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524423 (CHEMBL4456422) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C20H32N2O5/c1-20(2,3)22(24)12-10-8-7-9-11-21-19(23)15-13-16(25-4)18(27-6)17(14-15)26-5/h12-14H,7-11H2,1-6H3,(H,21,23)/b22-12-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292423 (CHEMBL4167867) Show SMILES COc1ccc(\C=N\NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1 Show InChI InChI=1S/C21H25N3O3/c1-27-20-10-6-16(7-11-20)13-22-23-21(26)18-8-4-17(5-9-18)14-24-12-2-3-19(25)15-24/h4-11,13,19,25H,2-3,12,14-15H2,1H3,(H,23,26)/b22-13+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292423 (CHEMBL4167867) Show SMILES COc1ccc(\C=N\NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1 Show InChI InChI=1S/C21H25N3O3/c1-27-20-10-6-16(7-11-20)13-22-23-21(26)18-8-4-17(5-9-18)14-24-12-2-3-19(25)15-24/h4-11,13,19,25H,2-3,12,14-15H2,1H3,(H,23,26)/b22-13+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292442 (CHEMBL4171226) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(F)cc2)C1 Show InChI InChI=1S/C20H22FN3O2/c21-18-9-5-15(6-10-18)12-22-23-20(26)17-7-3-16(4-8-17)13-24-11-1-2-19(25)14-24/h3-10,12,19,25H,1-2,11,13-14H2,(H,23,26)/b22-12+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292442 (CHEMBL4171226) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(F)cc2)C1 Show InChI InChI=1S/C20H22FN3O2/c21-18-9-5-15(6-10-18)12-22-23-20(26)17-7-3-16(4-8-17)13-24-11-1-2-19(25)14-24/h3-10,12,19,25H,1-2,11,13-14H2,(H,23,26)/b22-12+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292526 (CHEMBL4164436) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(cc2)-n2ccnc2)C1 Show InChI InChI=1S/C23H25N5O2/c29-22-2-1-12-27(16-22)15-19-3-7-20(8-4-19)23(30)26-25-14-18-5-9-21(10-6-18)28-13-11-24-17-28/h3-11,13-14,17,22,29H,1-2,12,15-16H2,(H,26,30)/b25-14+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50292526 (CHEMBL4164436) Show SMILES OC1CCCN(Cc2ccc(cc2)C(=O)N\N=C\c2ccc(cc2)-n2ccnc2)C1 Show InChI InChI=1S/C23H25N5O2/c29-22-2-1-12-27(16-22)15-19-3-7-20(8-4-19)23(30)26-25-14-18-5-9-21(10-6-18)28-13-11-24-17-28/h3-11,13-14,17,22,29H,1-2,12,15-16H2,(H,26,30)/b25-14+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Alfenas Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition b...				Eur J Med Chem 147: 48-65 (2018) Article DOI: 10.1016/j.ejmech.2018.01.066 BindingDB Entry DOI: 10.7270/Q2K64MM0
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514163 (CHEMBL4568985) Show SMILES COc1cc(NC(=O)CSCC(=O)Nc2cc(nn2-c2ccccc2)-c2cc(C)c(C)cc2C)cc(OC)c1OC Show InChI InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392802 (7-(1-cyclohexylbenzimidazol-5-yl)-5-[[(2R)-1-methy...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514163 (CHEMBL4568985) Show SMILES COc1cc(NC(=O)CSCC(=O)Nc2cc(nn2-c2ccccc2)-c2cc(C)c(C)cc2C)cc(OC)c1OC Show InChI InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.640	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514158 (CHEMBL4526913) Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)Nc2ccc3ncsc3c2)n(n1)-c1ccccc1 Show InChI InChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.780	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392796 (5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(1-tet...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	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
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392796 (5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(1-tet...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392802 (7-(1-cyclohexylbenzimidazol-5-yl)-5-[[(2R)-1-methy...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392744 (7-(1-Cyclohexyl-1H-benzimidazol-5-yl)-5-(hexahydro...) Show SMILES C1NCC2CN(CC12)c1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2n1 Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514163 (CHEMBL4568985) Show SMILES COc1cc(NC(=O)CSCC(=O)Nc2cc(nn2-c2ccccc2)-c2cc(C)c(C)cc2C)cc(OC)c1OC Show InChI InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecium E1679)	BDBM392794 (5-[4,4-bis(hydroxymethyl)-1-piperidyl]-7-(1-cycloh...) Show SMILES NC(=O)c1c(cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c12)N1CCC(CO)(CO)CC1 Show InChI InChI=1S/C28H34N6O3/c29-27(37)24-23(33-10-8-28(14-35,15-36)9-11-33)13-20(25-26(24)31-16-30-25)18-6-7-22-21(12-18)32-17-34(22)19-4-2-1-3-5-19/h6-7,12-13,16-17,19,35-36H,1-5,8-11,14-15H2,(H2,29,37)(H,30,31)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514161 (CHEMBL4469705) Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)n(n1)-c1ccccc1 Show InChI InChI=1S/C32H30N4O2S/c1-21-15-23(3)28(16-22(21)2)29-18-30(36(35-29)27-11-5-4-6-12-27)34-32(38)20-39-19-31(37)33-26-14-13-24-9-7-8-10-25(24)17-26/h4-18H,19-20H2,1-3H3,(H,33,37)(H,34,38)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392769 (1′-Cyclohexyl-6-[methyl-(2-pyrrolidin-1-yl-e...) Show SMILES CN(CCN1CCCC1)c1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C28H35N7O/c1-33(13-14-34-11-5-6-12-34)24-16-21(26-27(31-17-30-26)25(24)28(29)36)19-9-10-23-22(15-19)32-18-35(23)20-7-3-2-4-8-20/h9-10,15-18,20H,2-8,11-14H2,1H3,(H2,29,36)(H,30,31)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514158 (CHEMBL4526913) Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)Nc2ccc3ncsc3c2)n(n1)-c1ccccc1 Show InChI InChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (Homo sapiens (Human))	BDBM50151638 (8''-chloro-5''-(5-hydroxy-1,2,4-oxadiazol-3-ylmeth...) Show SMILES Clc1ccc(OCc2nc(=O)o[nH]2)c2c1NC(=O)NC21CCCCC1 Show InChI InChI=1S/C16H17ClN4O4/c17-9-4-5-10(24-8-11-18-15(23)25-21-11)12-13(9)19-14(22)20-16(12)6-2-1-3-7-16/h4-5H,1-3,6-8H2,(H,18,21,23)(H2,19,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of human PDE7A1 expressed in baculovirus infected Sf9 cells				Bioorg Med Chem Lett 14: 4627-31 (2004) Article DOI: 10.1016/j.bmcl.2004.07.010 BindingDB Entry DOI: 10.7270/Q2TT4QDX
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecium E1679)	BDBM392802 (7-(1-cyclohexylbenzimidazol-5-yl)-5-[[(2R)-1-methy...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (Homo sapiens (Human))	BDBM50151562 (7-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1...) Show SMILES Cc1nc(N)c2ccc(cc2n1)-c1nn(C)\c(=N\C2CCCCC2)s1 Show InChI InChI=1S/C18H22N6S/c1-11-20-15-10-12(8-9-14(15)16(19)21-11)17-23-24(2)18(25-17)22-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,19,20,21)/b22-18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells				Bioorg Med Chem Lett 14: 4607-13 (2004) Article DOI: 10.1016/j.bmcl.2004.07.008 BindingDB Entry DOI: 10.7270/Q2377855
					More data for this Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (Homo sapiens (Human))	BDBM50151635 (8''-chloro-5''-(1H-1,2,3,4-tetraazol-5-ylmethoxy)s...) Show SMILES Clc1ccc(OCc2nnn[nH]2)c2c1NC(=O)NC21CCCCC1 Show InChI InChI=1S/C15H17ClN6O2/c16-9-4-5-10(24-8-11-19-21-22-20-11)12-13(9)17-14(23)18-15(12)6-2-1-3-7-15/h4-5H,1-3,6-8H2,(H2,17,18,23)(H,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of human PDE7A1 expressed in baculovirus infected Sf9 cells				Bioorg Med Chem Lett 14: 4627-31 (2004) Article DOI: 10.1016/j.bmcl.2004.07.010 BindingDB Entry DOI: 10.7270/Q2TT4QDX
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50514160 (CHEMBL4557604) Show SMILES Cc1cc(C)c(cc1C)-c1cc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc23)n(n1)-c1ccccc1 Show InChI InChI=1S/C36H34N4O2S/c1-24-19-26(3)30(20-25(24)2)31-21-34(40(38-31)29-13-5-4-6-14-29)37-35(41)22-43-23-36(42)39-32-15-9-7-11-27(32)17-18-28-12-8-10-16-33(28)39/h4-16,19-21H,17-18,22-23H2,1-3H3,(H,37,41)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxici...				J Med Chem 62: 10645-10663 (2019) Article DOI: 10.1021/acs.jmedchem.9b00966 BindingDB Entry DOI: 10.7270/Q27084RB
					More data for this Ligand-Target Pair

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