Compile Data Set for Download or QSAR

Found 236 hits with Last Name = 'o''sullivan' and Initial = 'm'   

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
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096495 (CHEMBL85161 | N-{3-[Bis-(3-phenyl-propyl)-amino]-p...) Show SMILES C(CCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1)CN(CCCNCCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C55H76N4/c1-6-25-51(26-7-1)35-18-40-56-41-23-48-57(44-19-36-52-27-8-2-9-28-52)42-16-17-43-58(45-20-37-53-29-10-3-11-30-53)49-24-50-59(46-21-38-54-31-12-4-13-32-54)47-22-39-55-33-14-5-15-34-55/h1-15,25-34,56H,16-24,35-50H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	151	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50103373 (CHEMBL3398189) Show SMILES NCCCN(CCCCN(CCCN)C1c2ccccc2CCc2ccccc12)C1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C40H50N4/c41-25-11-29-43(39-35-17-5-1-13-31(35)21-22-32-14-2-6-18-36(32)39)27-9-10-28-44(30-12-26-42)40-37-19-7-3-15-33(37)23-24-34-16-4-8-20-38(34)40/h1-8,13-20,39-40H,9-12,21-30,41-42H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	255	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096500 (CHEMBL86281 | N,N'-Bis-(3-phenyl-propyl)-N,N'-bis-...) Show SMILES C(CCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CN(CCCNCCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C46H66N4/c1-5-21-43(22-6-1)29-15-33-47-35-19-41-49(39-17-31-45-25-9-3-10-26-45)37-13-14-38-50(40-18-32-46-27-11-4-12-28-46)42-20-36-48-34-16-30-44-23-7-2-8-24-44/h1-12,21-28,47-48H,13-20,29-42H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	614	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096491 (CHEMBL85189 | N-(3-Amino-propyl)-N,N'-bis-(3-pheny...) Show SMILES NCCCN(CCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C37H56N4/c38-26-15-33-40(31-13-24-36-19-6-2-7-20-36)29-10-11-30-41(32-14-25-37-21-8-3-9-22-37)34-16-28-39-27-12-23-35-17-4-1-5-18-35/h1-9,17-22,39H,10-16,23-34,38H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096496 (CHEMBL62048 | N,N'-Bis-(3-amino-propyl)-N,N'-bis-(...) Show SMILES NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C28H46N4/c29-19-11-25-31(23-9-17-27-13-3-1-4-14-27)21-7-8-22-32(26-12-20-30)24-10-18-28-15-5-2-6-16-28/h1-6,13-16H,7-12,17-26,29-30H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096493 (CHEMBL82641 | N,N'-Bis-(3-phenyl-propyl)-N-[3-(3-p...) Show SMILES C(CCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CNCCCc1ccccc1 Show InChI InChI=1S/C34H49N3/c1-4-16-32(17-5-1)22-12-26-35-25-10-11-29-37(30-14-24-34-20-8-3-9-21-34)31-15-28-36-27-13-23-33-18-6-2-7-19-33/h1-9,16-21,35-36H,10-15,22-31H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096496 (CHEMBL62048 | N,N'-Bis-(3-amino-propyl)-N,N'-bis-(...) Show SMILES NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C28H46N4/c29-19-11-25-31(23-9-17-27-13-3-1-4-14-27)21-7-8-22-32(26-12-20-30)24-10-18-28-15-5-2-6-16-28/h1-6,13-16H,7-12,17-26,29-30H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096492 (CHEMBL84221 | N-{3-[Bis-(3-phenyl-propyl)-amino]-p...) Show SMILES C(CCNCCCN(CCCc1ccccc1)CCCc1ccccc1)CNCCCNCCCc1ccccc1 Show InChI InChI=1S/C37H56N4/c1-4-17-35(18-5-1)23-12-28-40-30-15-29-38-26-10-11-27-39-31-16-34-41(32-13-24-36-19-6-2-7-20-36)33-14-25-37-21-8-3-9-22-37/h1-9,17-22,38-40H,10-16,23-34H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50103372 (CHEMBL378650) Show SMILES NCCCCN(CCCN)C1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C22H31N3/c23-14-5-6-16-25(17-7-15-24)22-20-10-3-1-8-18(20)12-13-19-9-2-4-11-21(19)22/h1-4,8-11,22H,5-7,12-17,23-24H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096501 (CHEMBL85198 | N*1*-(3-Phenyl-propyl)-N*1*-[3-(3-ph...) Show SMILES NCCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C25H39N3/c26-18-7-8-21-28(22-10-17-25-14-5-2-6-15-25)23-11-20-27-19-9-16-24-12-3-1-4-13-24/h1-6,12-15,27H,7-11,16-23,26H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50184768 (CHEMBL61691 | N,N'-Bis-(3-amino-propyl)-N,N'-bis-n...) Show SMILES NCCCN(CCCCN(CCCN)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1 Show InChI InChI=1S/C32H42N4/c33-17-7-21-35(25-27-13-15-29-9-1-3-11-31(29)23-27)19-5-6-20-36(22-8-18-34)26-28-14-16-30-10-2-4-12-32(30)24-28/h1-4,9-16,23-24H,5-8,17-22,25-26,33-34H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM77970 (3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...) Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM77970 (3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...) Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50103371 (CHEMBL3398188) Show SMILES NCCCN(CCCN)C1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C21H29N3/c22-13-5-15-24(16-6-14-23)21-19-9-3-1-7-17(19)11-12-18-8-2-4-10-20(18)21/h1-4,7-10,21H,5-6,11-16,22-23H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50285025 (CHEMBL305575 | N-Naphthalen-2-ylmethyl-N'-{3-[(nap...) Show SMILES C(CCNCc1ccc2ccccc2c1)CNCCCNCc1ccc2ccccc2c1 Show InChI InChI=1S/C29H35N3/c1-3-10-28-20-24(12-14-26(28)8-1)22-31-17-6-5-16-30-18-7-19-32-23-25-13-15-27-9-2-4-11-29(27)21-25/h1-4,8-15,20-21,30-32H,5-7,16-19,22-23H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096494 (CHEMBL310207 | N,N'-Bis-{3-[bis-(3-phenyl-propyl)-...) Show SMILES C(CCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1)CN(CCCN(CCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C64H86N4/c1-7-29-59(30-8-1)41-21-49-65(55-27-57-67(51-23-43-61-33-11-3-12-34-61)52-24-44-62-35-13-4-14-36-62)47-19-20-48-66(50-22-42-60-31-9-2-10-32-60)56-28-58-68(53-25-45-63-37-15-5-16-38-63)54-26-46-64-39-17-6-18-40-64/h1-18,29-40H,19-28,41-58H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096498 (CHEMBL86096 | N,N'-Bis-[3-(3-phenyl-propylamino)-p...) Show SMILES C(CCNCCCNCCCc1ccccc1)CNCCCNCCCc1ccccc1 Show InChI InChI=1S/C28H46N4/c1-3-13-27(14-4-1)17-9-21-31-25-11-23-29-19-7-8-20-30-24-12-26-32-22-10-18-28-15-5-2-6-16-28/h1-6,13-16,29-32H,7-12,17-26H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096499 (CHEMBL85964 | N*1*-(3-Amino-propyl)-N*1*-(3-phenyl...) Show SMILES NCCCCN(CCCN)CCCc1ccccc1 Show InChI InChI=1S/C16H29N3/c17-11-4-5-13-19(15-7-12-18)14-6-10-16-8-2-1-3-9-16/h1-3,8-9H,4-7,10-15,17-18H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50184779 (4, 9-DB-3-4-3 | CHEMBL58084 | N,N'-Bis-(3-amino-pr...) Show SMILES NCCCN(CCCCN(CCCN)Cc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C24H38N4/c25-15-9-19-27(21-23-11-3-1-4-12-23)17-7-8-18-28(20-10-16-26)22-24-13-5-2-6-14-24/h1-6,11-14H,7-10,15-22,25-26H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50103370 (CHEMBL3398187) Show SMILES NCCN(CCN)C1c2ccccc2CCc2cccnc12 Show InChI InChI=1S/C18H24N4/c19-9-12-22(13-10-20)18-16-6-2-1-4-14(16)7-8-15-5-3-11-21-17(15)18/h1-6,11,18H,7-10,12-13,19-20H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.79E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096497 (CHEMBL85779 | N-(3-Amino-propyl)-N'-[3-(3-phenyl-p...) Show SMILES NCCCNCCCCNCCCNCCCc1ccccc1 Show InChI InChI=1S/C19H36N4/c20-12-7-16-21-13-4-5-14-22-17-8-18-23-15-6-11-19-9-2-1-3-10-19/h1-3,9-10,21-23H,4-8,11-18,20H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.76E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana State University Curated by ChEMBL					Assay Description Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 11: 251-4 (2001) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50103369 (CHEMBL3398186) Show SMILES CN(C)CCCNC1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C20H26N2/c1-22(2)15-7-14-21-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,20-21H,7,12-15H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8.16E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50184783 (CHEMBL298628 | N*1*-(3-Amino-propyl)-N*1*-naphthal...) Show SMILES NCCCCN(CCCN)Cc1ccc2ccccc2c1 Show InChI InChI=1S/C18H27N3/c19-10-3-4-12-21(13-5-11-20)15-16-8-9-17-6-1-2-7-18(17)14-16/h1-2,6-9,14H,3-5,10-13,15,19-20H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.08E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50103368 (CHEMBL332939) Show SMILES CN(C)CCNC1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C19H24N2/c1-21(2)14-13-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10,19-20H,11-14H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.36E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Canisius College Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically				Bioorg Med Chem 23: 996-1010 (2015) Article DOI: 10.1016/j.bmc.2015.01.018 BindingDB Entry DOI: 10.7270/Q27P9166
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50184788 ((4-Amino-butyl)-(3-amino-propyl)-carbamic acid ben...) Show SMILES NCCCCN(CCCN)C(=O)OCc1ccccc1 Show InChI InChI=1S/C15H25N3O2/c16-9-4-5-11-18(12-6-10-17)15(19)20-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13,16-17H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50184771 (1N-[3-(4-phenylcarboxamidobutylamino)propyl]benzam...) Show SMILES O=C(NCCCCNCCCNC(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C21H27N3O2/c25-20(18-10-3-1-4-11-18)23-16-8-7-14-22-15-9-17-24-21(26)19-12-5-2-6-13-19/h1-6,10-13,22H,7-9,14-17H2,(H,23,25)(H,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>2.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi				Bioorg Med Chem Lett 5: 1957-1960 (1995) Article DOI: 10.1016/0960-894X(95)00331-M BindingDB Entry DOI: 10.7270/Q2TD9XB8
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436963 (CHEMBL2402255) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CC(C1)NC(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C18H18ClN5O5S2/c1-3-29-17(25)13-6-11(7-20)16(21-10(13)2)24-8-12(9-24)22-18(26)23-31(27,28)15-5-4-14(19)30-15/h4-6,12H,3,8-9H2,1-2H3,(H2,22,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436963 (CHEMBL2402255) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CC(C1)NC(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C18H18ClN5O5S2/c1-3-29-17(25)13-6-11(7-20)16(21-10(13)2)24-8-12(9-24)22-18(26)23-31(27,28)15-5-4-14(19)30-15/h4-6,12H,3,8-9H2,1-2H3,(H2,22,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526962 (CHEMBL4448056) Show SMILES Cc1cc(cn(C)c1=O)-c1nc2cc(ccc2n1CC1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C24H30N4O3/c1-17-13-19(16-26(2)24(17)29)23-25-21-14-20(27-7-11-31-12-8-27)3-4-22(21)28(23)15-18-5-9-30-10-6-18/h3-4,13-14,16,18H,5-12,15H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526964 (CHEMBL4438171) Show SMILES COCC(COC)n1c(nc2cc(ccc12)N1CCOCC1)-c1cc(C)c(=O)n(C)c1 Show InChI InChI=1S/C23H30N4O4/c1-16-11-17(13-25(2)23(16)28)22-24-20-12-18(26-7-9-31-10-8-26)5-6-21(20)27(22)19(14-29-3)15-30-4/h5-6,11-13,19H,7-10,14-15H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436962 (CHEMBL2402264) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C19H20ClN5O5S2/c1-3-30-18(26)14-10-13(11-21)17(22-12(14)2)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(20)31-16/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436961 (CHEMBL2402266) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)C(=O)NS(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N5O5S/c1-3-32-21(28)19-13-18(14-23)20(24-16(19)2)26-9-11-27(12-10-26)22(29)25-33(30,31)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436963 (CHEMBL2402255) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CC(C1)NC(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C18H18ClN5O5S2/c1-3-29-17(25)13-6-11(7-20)16(21-10(13)2)24-8-12(9-24)22-18(26)23-31(27,28)15-5-4-14(19)30-15/h4-6,12H,3,8-9H2,1-2H3,(H2,22,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436960 (CHEMBL2402260) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)NC(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C20H22ClN5O5S2/c1-3-31-19(27)15-10-13(11-22)18(23-12(15)2)26-8-6-14(7-9-26)24-20(28)25-33(29,30)17-5-4-16(21)32-17/h4-5,10,14H,3,6-9H2,1-2H3,(H2,24,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436960 (CHEMBL2402260) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)NC(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C20H22ClN5O5S2/c1-3-31-19(27)15-10-13(11-22)18(23-12(15)2)26-8-6-14(7-9-26)24-20(28)25-33(29,30)17-5-4-16(21)32-17/h4-5,10,14H,3,6-9H2,1-2H3,(H2,24,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436952 (CHEMBL2402142) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(C(CCC(O)=O)C1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C22H21ClF3N5O7S2/c1-2-38-20(34)14-9-12(10-27)19(28-18(14)22(24,25)26)30-7-8-31(13(11-30)3-5-16(32)33)21(35)29-40(36,37)17-6-4-15(23)39-17/h4,6,9,13H,2-3,5,7-8,11H2,1H3,(H,29,35)(H,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436958 (CHEMBL2402144) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1C)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C20H22ClN5O5S2/c1-4-31-19(27)15-9-14(10-22)18(23-13(15)3)26-8-7-25(11-12(26)2)20(28)24-33(29,30)17-6-5-16(21)32-17/h5-6,9,12H,4,7-8,11H2,1-3H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526959 (CHEMBL4522991) Show SMILES Cc1cc(cn(C)c1=O)-c1nc2ccccc2n1CC1CCCOC1 Show InChI InChI=1S/C20H23N3O2/c1-14-10-16(12-22(2)20(14)24)19-21-17-7-3-4-8-18(17)23(19)11-15-6-5-9-25-13-15/h3-4,7-8,10,12,15H,5-6,9,11,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31.6	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526959 (CHEMBL4522991) Show SMILES Cc1cc(cn(C)c1=O)-c1nc2ccccc2n1CC1CCCOC1 Show InChI InChI=1S/C20H23N3O2/c1-14-10-16(12-22(2)20(14)24)19-21-17-7-3-4-8-18(17)23(19)11-15-6-5-9-25-13-15/h3-4,7-8,10,12,15H,5-6,9,11,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436961 (CHEMBL2402266) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)C(=O)NS(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N5O5S/c1-3-32-21(28)19-13-18(14-23)20(24-16(19)2)26-9-11-27(12-10-26)22(29)25-33(30,31)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436962 (CHEMBL2402264) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C19H20ClN5O5S2/c1-3-30-18(26)14-10-13(11-21)17(22-12(14)2)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(20)31-16/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436958 (CHEMBL2402144) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1C)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C20H22ClN5O5S2/c1-4-31-19(27)15-9-14(10-22)18(23-13(15)3)26-8-7-25(11-12(26)2)20(28)24-33(29,30)17-6-5-16(21)32-17/h5-6,9,12H,4,7-8,11H2,1-3H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436957 (CHEMBL2402244) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C19H17ClF3N5O5S2/c1-2-33-17(29)12-9-11(10-24)16(25-15(12)19(21,22)23)27-5-7-28(8-6-27)18(30)26-35(31,32)14-4-3-13(20)34-14/h3-4,9H,2,5-8H2,1H3,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436957 (CHEMBL2402244) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C19H17ClF3N5O5S2/c1-2-33-17(29)12-9-11(10-24)16(25-15(12)19(21,22)23)27-5-7-28(8-6-27)18(30)26-35(31,32)14-4-3-13(20)34-14/h3-4,9H,2,5-8H2,1H3,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526961 (CHEMBL4576013) Show SMILES COCC(COC)n1c(nc2ccccc12)-c1cc(C)c(=O)n(C)c1 Show InChI InChI=1S/C19H23N3O3/c1-13-9-14(10-21(2)19(13)23)18-20-16-7-5-6-8-17(16)22(18)15(11-24-3)12-25-4/h5-10,15H,11-12H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436962 (CHEMBL2402264) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C19H20ClN5O5S2/c1-3-30-18(26)14-10-13(11-21)17(22-12(14)2)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(20)31-16/h4-5,10H,3,6-9H2,1-2H3,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526950 (CHEMBL4547614) Show SMILES Cc1cc(cn(C)c1=O)-c1nc2ccccc2n1CCC1CCOCC1 Show InChI InChI=1S/C21H25N3O2/c1-15-13-17(14-23(2)21(15)25)20-22-18-5-3-4-6-19(18)24(20)10-7-16-8-11-26-12-9-16/h3-6,13-14,16H,7-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50526967 (CHEMBL4579229) Show SMILES Cc1cc(cn(C)c1=O)-c1nc2ccccc2n1CC1CC2(COC2)C1 Show InChI InChI=1S/C21H23N3O2/c1-14-7-16(11-23(2)20(14)25)19-22-17-5-3-4-6-18(17)24(19)10-15-8-21(9-15)12-26-13-21/h3-7,11,15H,8-10,12-13H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated...				J Med Chem 63: 714-746 (2020) Article DOI: 10.1021/acs.jmedchem.9b01670 BindingDB Entry DOI: 10.7270/Q2TF01RT
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436961 (CHEMBL2402266) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)C(=O)NS(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C22H25N5O5S/c1-3-32-21(28)19-13-18(14-23)20(24-16(19)2)26-9-11-27(12-10-26)22(29)25-33(30,31)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50436960 (CHEMBL2402260) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)NC(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C20H22ClN5O5S2/c1-3-31-19(27)15-10-13(11-22)18(23-12(15)2)26-8-6-14(7-9-26)24-20(28)25-33(29,30)17-5-4-16(21)32-17/h4-5,10,14H,3,6-9H2,1-2H3,(H2,24,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis				Eur J Med Chem 65: 360-75 (2013) Article DOI: 10.1016/j.ejmech.2013.04.007 BindingDB Entry DOI: 10.7270/Q2PK0HJ2
					More data for this Ligand-Target Pair

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