Compile Data Set for Download or QSAR

Found 2037 hits with Last Name = 'mcdowell' and Initial = 's'   

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
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057761 (CHEMBL3322994) Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c1Cl Show InChI InChI=1S/C22H25Cl2N5O/c23-17-6-5-7-19(21(17)24)28-14-12-27(13-15-28)10-4-2-9-25-22(30)18-16-29-11-3-1-8-20(29)26-18/h1,3,5-8,11,16H,2,4,9-10,12-15H2,(H,25,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057773 (CHEMBL3322995) Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C23H26F3N5O/c24-23(25,26)18-6-5-7-19(16-18)30-14-12-29(13-15-30)10-4-2-9-27-22(32)20-17-31-11-3-1-8-21(31)28-20/h1,3,5-8,11,16-17H,2,4,9-10,12-15H2,(H,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057772 (CHEMBL3322993) Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C23H29N5O2/c1-30-21-9-3-2-8-20(21)27-16-14-26(15-17-27)12-7-5-11-24-23(29)19-18-28-13-6-4-10-22(28)25-19/h2-4,6,8-10,13,18H,5,7,11-12,14-17H2,1H3,(H,24,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057762 (CHEMBL3323011 | US9598387, Compound 113 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-31-19(25(26,27)28)16-21(32-23)34-14-12-33(13-15-34)10-7-5-9-29-22(36)18-17-35-11-6-4-8-20(35)30-18/h4,6,8,11,16-17H,5,7,9-10,12-15H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057770 (CHEMBL3323013) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-32-19(25(26,27)28)16-20(33-23)35-14-12-34(13-15-35)11-7-6-10-29-22(36)21-30-17-8-4-5-9-18(17)31-21/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,29,36)(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057789 (CHEMBL3322996) Show SMILES FC(F)(F)c1cc(cc(c1)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1)C#N Show InChI InChI=1S/C24H25F3N6O/c25-24(26,27)19-13-18(16-28)14-20(15-19)32-11-9-31(10-12-32)7-4-2-6-29-23(34)21-17-33-8-3-1-5-22(33)30-21/h1,3,5,8,13-15,17H,2,4,6-7,9-12H2,(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22920 (1-[(2R)-1-hydroxy-4-{6-[3-(1-methyl-1H-1,3-benzodi...) Show SMILES Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc2ccccc12 |r| Show InChI InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity towards adenosine deaminase				J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057763 (CHEMBL3323016 | US9598387, Compound 115 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccncc3n2)CC1 Show InChI InChI=1S/C24H31F3N8O/c1-23(2,3)22-31-18(24(25,26)27)14-19(32-22)34-12-10-33(11-13-34)8-5-4-6-29-21(36)17-16-35-9-7-28-15-20(35)30-17/h7,9,14-16H,4-6,8,10-13H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057777 (CHEMBL3323010 | US9598387, Compound 112 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1)C1CC1 Show InChI InChI=1S/C27H37N7O/c1-27(2,3)26-30-21(20-9-10-20)18-24(31-26)33-16-14-32(15-17-33)12-7-5-11-28-25(35)22-19-34-13-6-4-8-23(34)29-22/h4,6,8,13,18-20H,5,7,9-12,14-17H2,1-3H3,(H,28,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057762 (CHEMBL3323011 | US9598387, Compound 113 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-31-19(25(26,27)28)16-21(32-23)34-14-12-33(13-15-34)10-7-5-9-29-22(36)18-17-35-11-6-4-8-20(35)30-18/h4,6,8,11,16-17H,5,7,9-10,12-15H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057753 (CHEMBL3323112 | US9598387, Compound 120 | US996974...) Show SMILES CN(C)Cc1c(nc2ccccn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-33-21(28(29,30)31)18-23(35-26)38-16-14-37(15-17-38)12-9-7-11-32-25(40)24-20(19-36(4)5)39-13-8-6-10-22(39)34-24/h6,8,10,13,18H,7,9,11-12,14-17,19H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057779 (CHEMBL3323008 | US9598387, Compound 111 | US996974...) Show SMILES Cc1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H35N7O/c1-19-17-22(29-24(27-19)25(2,3)4)31-15-13-30(14-16-31)11-8-6-10-26-23(33)20-18-32-12-7-5-9-21(32)28-20/h5,7,9,12,17-18H,6,8,10-11,13-16H2,1-4H3,(H,26,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057759 (CHEMBL3323117) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)[C@H]2CC[C@@H](CC2)c2ccccc2)CC1 |r,wU:25.25,wD:28.32,(27.3,-46.4,;28.08,-45.07,;29.62,-45.07,;28.84,-46.39,;27.31,-43.73,;25.77,-43.72,;25.02,-42.38,;25.78,-41.06,;27.32,-41.06,;28.09,-42.4,;28.09,-39.73,;29.63,-39.73,;27.32,-38.39,;28.85,-38.38,;23.48,-42.38,;22.7,-43.71,;21.17,-43.7,;20.4,-42.37,;18.86,-42.37,;18.09,-41.04,;16.55,-41.04,;15.78,-39.71,;14.24,-39.71,;13.47,-38.37,;14.24,-37.04,;11.93,-38.37,;11.17,-39.71,;9.63,-39.71,;8.86,-38.37,;9.64,-37.04,;11.17,-37.04,;7.32,-38.37,;6.56,-37.03,;5.02,-37.02,;4.24,-38.35,;5.02,-39.69,;6.55,-39.69,;21.16,-41.03,;22.71,-41.04,)| Show InChI InChI=1S/C30H42F3N5O/c1-29(2,3)28-35-25(30(31,32)33)21-26(36-28)38-19-17-37(18-20-38)16-8-7-15-34-27(39)24-13-11-23(12-14-24)22-9-5-4-6-10-22/h4-6,9-10,21,23-24H,7-8,11-20H2,1-3H3,(H,34,39)/t23-,24-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057790 (CHEMBL3322992) Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)c1cn2ccccc2n1 Show InChI InChI=1S/C22H27N5O/c28-22(20-18-27-13-6-4-10-21(27)24-20)23-11-5-7-12-25-14-16-26(17-15-25)19-8-2-1-3-9-19/h1-4,6,8-10,13,18H,5,7,11-12,14-17H2,(H,23,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057767 (CHEMBL3323017 | US9598387, Compound 116 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3nc(Cl)ccc3n2)CC1 Show InChI InChI=1S/C24H30ClF3N8O/c1-23(2,3)22-31-17(24(26,27)28)14-20(32-22)35-12-10-34(11-13-35)9-5-4-8-29-21(37)16-15-36-19(30-16)7-6-18(25)33-36/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,29,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057771 (CHEMBL3323012) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C26H33F3N6O/c1-25(2,3)24-32-21(26(27,28)29)17-22(33-24)35-14-12-34(13-15-35)11-7-6-10-30-23(36)20-16-18-8-4-5-9-19(18)31-20/h4-5,8-9,16-17,31H,6-7,10-15H2,1-3H3,(H,30,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057768 (CHEMBL3323015 | US9598387, Compound 114 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3cccnc3n2)CC1 Show InChI InChI=1S/C24H31F3N8O/c1-23(2,3)21-31-18(24(25,26)27)15-19(32-21)34-13-11-33(12-14-34)9-5-4-7-28-20(36)17-16-35-10-6-8-29-22(35)30-17/h6,8,10,15-16H,4-5,7,9,11-14H2,1-3H3,(H,28,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057762 (CHEMBL3323011 | US9598387, Compound 113 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-31-19(25(26,27)28)16-21(32-23)34-14-12-33(13-15-34)10-7-5-9-29-22(36)18-17-35-11-6-4-8-20(35)30-18/h4,6,8,11,16-17H,5,7,9-10,12-15H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50057761 (CHEMBL3322994) Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c1Cl Show InChI InChI=1S/C22H25Cl2N5O/c23-17-6-5-7-19(21(17)24)28-14-12-27(13-15-28)10-4-2-9-25-22(30)18-16-29-11-3-1-8-20(29)26-18/h1,3,5-8,11,16H,2,4,9-10,12-15H2,(H,25,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057757 (CHEMBL3323114 | US9598387, Compound 121 | US996974...) Show SMILES CN(C)Cc1cccc2nc(cn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-34-22(28(29,30)31)17-24(35-26)38-15-13-37(14-16-38)12-7-6-11-32-25(40)21-19-39-20(18-36(4)5)9-8-10-23(39)33-21/h8-10,17,19H,6-7,11-16,18H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R E90Q mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057757 (CHEMBL3323114 | US9598387, Compound 121 | US996974...) Show SMILES CN(C)Cc1cccc2nc(cn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-34-22(28(29,30)31)17-24(35-26)38-15-13-37(14-16-38)12-7-6-11-32-25(40)21-19-39-20(18-36(4)5)9-8-10-23(39)33-21/h8-10,17,19H,6-7,11-16,18H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R E90A mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057762 (CHEMBL3323011 | US9598387, Compound 113 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-31-19(25(26,27)28)16-21(32-23)34-14-12-33(13-15-34)10-7-5-9-29-22(36)18-17-35-11-6-4-8-20(35)30-18/h4,6,8,11,16-17H,5,7,9-10,12-15H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R E90A mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057753 (CHEMBL3323112 | US9598387, Compound 120 | US996974...) Show SMILES CN(C)Cc1c(nc2ccccn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-33-21(28(29,30)31)18-23(35-26)38-16-14-37(15-17-38)12-9-7-11-32-25(40)24-20(19-36(4)5)39-13-8-6-10-22(39)34-24/h6,8,10,13,18H,7,9,11-12,14-17,19H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R E90A mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057753 (CHEMBL3323112 | US9598387, Compound 120 | US996974...) Show SMILES CN(C)Cc1c(nc2ccccn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-33-21(28(29,30)31)18-23(35-26)38-16-14-37(15-17-38)12-9-7-11-32-25(40)24-20(19-36(4)5)39-13-8-6-10-22(39)34-24/h6,8,10,13,18H,7,9,11-12,14-17,19H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057757 (CHEMBL3323114 | US9598387, Compound 121 | US996974...) Show SMILES CN(C)Cc1cccc2nc(cn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-34-22(28(29,30)31)17-24(35-26)38-15-13-37(14-16-38)12-7-6-11-32-25(40)21-19-39-20(18-36(4)5)9-8-10-23(39)33-21/h8-10,17,19H,6-7,11-16,18H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM13976 (Aminobenzoic acid analog 5 | CHEMBL116605) Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity for Protein-tyrosine phosphatase 1B				J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50057772 (CHEMBL3322993) Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C23H29N5O2/c1-30-21-9-3-2-8-20(21)27-16-14-26(15-17-27)12-7-5-11-24-23(29)19-18-28-13-6-4-10-22(28)25-19/h2-4,6,8-10,13,18H,5,7,11-12,14-17H2,1H3,(H,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057778 (CHEMBL3323009 | US9598387, Compound 122 | US996974...) Show SMILES CC(C)(C)c1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C28H41N7O/c1-27(2,3)22-19-24(32-26(31-22)28(4,5)6)34-17-15-33(16-18-34)13-10-8-12-29-25(36)21-20-35-14-9-7-11-23(35)30-21/h7,9,11,14,19-20H,8,10,12-13,15-18H2,1-6H3,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057753 (CHEMBL3323112 | US9598387, Compound 120 | US996974...) Show SMILES CN(C)Cc1c(nc2ccccn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-33-21(28(29,30)31)18-23(35-26)38-16-14-37(15-17-38)12-9-7-11-32-25(40)24-20(19-36(4)5)39-13-8-6-10-22(39)34-24/h6,8,10,13,18H,7,9,11-12,14-17,19H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R E90Q mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM263 ((S)-5-({5-[1-Carboxymethyl-2-oxo-3-(pyridin-3-ylme...) Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1cccnc1 |r| Show InChI InChI=1S/C24H23N3O9S3/c28-19-5-4-16(8-17(19)24(33)34)39(35,36)26-11-15-3-6-21(38-15)23(32)27-18(9-22(30)31)20(29)13-37-12-14-2-1-7-25-10-14/h1-8,10,18,26,28H,9,11-13H2,(H,27,32)(H,30,31)(H,33,34)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	20	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM226 ((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...) Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r| Show InChI InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	20	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM223 ((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...) Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r| Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	20	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50149217 (5-{[5-((R)-1-Carboxy-2-oxo-ethylcarbamoyl)-pyrimid...) Show SMILES OC(=O)[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O Show InChI InChI=1S/C16H14N4O9S/c21-7-11(16(26)27)20-14(23)8-4-17-13(18-5-8)6-19-30(28,29)9-1-2-12(22)10(3-9)15(24)25/h1-5,7,11,19,22H,6H2,(H,20,23)(H,24,25)(H,26,27)/t11-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity against Caspase-3				J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM280 ((S)-5-{[5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-p...) Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O |r| Show InChI InChI=1S/C17H16N4O9S/c22-8-10(3-15(24)25)21-16(26)9-5-18-14(19-6-9)7-20-31(29,30)11-1-2-13(23)12(4-11)17(27)28/h1-2,4-6,8,10,20,23H,3,7H2,(H,21,26)(H,24,25)(H,27,28)/t10-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	20	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057774 (CHEMBL3322998 | US9598387, Compound 117 | US996974...) Show SMILES O=C(NCCCCN1CCN(CC1)c1ccnc2ccccc12)c1cn2ccccc2n1 Show InChI InChI=1S/C25H28N6O/c32-25(22-19-31-14-5-3-9-24(31)28-22)27-11-4-6-13-29-15-17-30(18-16-29)23-10-12-26-21-8-2-1-7-20(21)23/h1-3,5,7-10,12,14,19H,4,6,11,13,15-18H2,(H,27,32)	PDB UniProtKB/SwissProt 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
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057762 (CHEMBL3323011 | US9598387, Compound 113 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-31-19(25(26,27)28)16-21(32-23)34-14-12-33(13-15-34)10-7-5-9-29-22(36)18-17-35-11-6-4-8-20(35)30-18/h4,6,8,11,16-17H,5,7,9-10,12-15H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt 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
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R E90Q mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50149232 (3-(5-(2-acetamido-3-(4-(carboxy-N-(2-carboxyphenyl...) Show SMILES CC(=O)NC(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(O)=O Show InChI InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity for Protein-tyrosine phosphatase 1B				J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057757 (CHEMBL3323114 | US9598387, Compound 121 | US996974...) Show SMILES CN(C)Cc1cccc2nc(cn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-34-22(28(29,30)31)17-24(35-26)38-15-13-37(14-16-38)12-7-6-11-32-25(40)21-19-39-20(18-36(4)5)9-8-10-23(39)33-21/h8-10,17,19H,6-7,11-16,18H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057749 (CHEMBL3323019) Show SMILES CN(C)Cc1c([nH]c2ccccc12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C29H40F3N7O/c1-28(2,3)27-35-23(29(30,31)32)18-24(36-27)39-16-14-38(15-17-39)13-9-8-12-33-26(40)25-21(19-37(4)5)20-10-6-7-11-22(20)34-25/h6-7,10-11,18,34H,8-9,12-17,19H2,1-5H3,(H,33,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
Beta-secretase 1 [22-454] (Homo sapiens (Human))	BDBM16292 (3-N-[(2S,3S,5R)-3-amino-5-[(4-fluorophenyl)carbamo...) Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)C[C@@H](C)C(=O)Nc1ccc(F)cc1 |r| Show InChI InChI=1S/C33H41FN4O3/c1-4-18-38(19-5-2)33(41)26-13-9-12-25(22-26)32(40)37-30(21-24-10-7-6-8-11-24)29(35)20-23(3)31(39)36-28-16-14-27(34)15-17-28/h6-17,22-23,29-30H,4-5,18-21,35H2,1-3H3,(H,36,39)(H,37,40)/t23-,29+,30+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	26	-42.9	n/a	n/a	n/a	n/a	n/a	4.5	22
Sunesis					Assay Description Compounds were tested for their ability to inhibit BACE-1 hydrolysis of the internally quenched fluorescent substrate FS-2. Reactions were initiated ...				J Med Chem 49: 839-42 (2006) Article DOI: 10.1021/jm0509142 BindingDB Entry DOI: 10.7270/Q2PV6HM0
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057757 (CHEMBL3323114 | US9598387, Compound 121 | US996974...) Show SMILES CN(C)Cc1cccc2nc(cn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-34-22(28(29,30)31)17-24(35-26)38-15-13-37(14-16-38)12-7-6-11-32-25(40)21-19-39-20(18-36(4)5)9-8-10-23(39)33-21/h8-10,17,19H,6-7,11-16,18H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057753 (CHEMBL3323112 | US9598387, Compound 120 | US996974...) Show SMILES CN(C)Cc1c(nc2ccccn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-33-21(28(29,30)31)18-23(35-26)38-16-14-37(15-17-38)12-9-7-11-32-25(40)24-20(19-36(4)5)39-13-8-6-10-22(39)34-24/h6,8,10,13,18H,7,9,11-12,14-17,19H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellular loop II of D2 receptor expressed in HEK293 cell membranes by gamm...				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057785 (CHEMBL3323001 | US9598387, Compound 118 | US996974...) Show SMILES Clc1ccc2c(ccnc2c1)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 Show InChI InChI=1S/C25H27ClN6O/c26-19-6-7-20-21(17-19)27-10-8-23(20)31-15-13-30(14-16-31)11-4-2-9-28-25(33)22-18-32-12-3-1-5-24(32)29-22/h1,3,5-8,10,12,17-18H,2,4,9,11,13-16H2,(H,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057753 (CHEMBL3323112 | US9598387, Compound 120 | US996974...) Show SMILES CN(C)Cc1c(nc2ccccn12)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C28H39F3N8O/c1-27(2,3)26-33-21(28(29,30)31)18-23(35-26)38-16-14-37(15-17-38)12-9-7-11-32-25(40)24-20(19-36(4)5)39-13-8-6-10-22(39)34-24/h6,8,10,13,18H,7,9,11-12,14-17,19H2,1-5H3,(H,32,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM264 ((S)-5-({5-[1-Carboxymethyl-2-oxo-3-(pyridin-4-ylme...) Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccncc1 |r| Show InChI InChI=1S/C24H23N3O9S3/c28-19-3-2-16(9-17(19)24(33)34)39(35,36)26-11-15-1-4-21(38-15)23(32)27-18(10-22(30)31)20(29)13-37-12-14-5-7-25-8-6-14/h1-9,18,26,28H,10-13H2,(H,27,32)(H,30,31)(H,33,34)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	30	-42.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50147086 (8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMI...) Show SMILES NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1 Show InChI InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity towards Urokinase-type plasminogen activator				J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-3 (Homo sapiens (Human))	BDBM224 ((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...) Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r| Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	30	-42.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM222 ((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...) Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r| Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	30	-42.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Sunesis Pharmaceuticals					Assay Description The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...				J Med Chem 45: 5005-22 (2002) Article DOI: 10.1021/jm020230j BindingDB Entry DOI: 10.7270/Q2B56GW5
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057769 (CHEMBL3323014) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cc3cccnc3s2)CC1 Show InChI InChI=1S/C25H31F3N6OS/c1-24(2,3)23-31-19(25(26,27)28)16-20(32-23)34-13-11-33(12-14-34)10-5-4-8-29-21(35)18-15-17-7-6-9-30-22(17)36-18/h6-7,9,15-16H,4-5,8,10-14H2,1-3H3,(H,29,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50057764 (CHEMBL3323115 | US9598387, Compound 108 | US996974...) Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)C2CCN(CC2)c2ccccc2)CC1 Show InChI InChI=1S/C29H41F3N6O/c1-28(2,3)27-34-24(29(30,31)32)21-25(35-27)38-19-17-36(18-20-38)14-8-7-13-33-26(39)22-11-15-37(16-12-22)23-9-5-4-6-10-23/h4-6,9-10,21-22H,7-8,11-20H2,1-3H3,(H,33,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Southern Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method				J Med Chem 57: 7042-60 (2014) Article DOI: 10.1021/jm500801r BindingDB Entry DOI: 10.7270/Q27D2WSR
					More data for this Ligand-Target Pair

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