Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50026415   

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(2) dopamine receptor (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM82247 (8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...) Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r| Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50252377 ((R)-11-Amino-2-methoxyaporphine | CHEMBL506721) Show SMILES COc1cc2CCN(C)[C@@H]3Cc4cccc(N)c4-c(c1)c23 |r| Show InChI InChI=1S/C18H20N2O/c1-20-7-6-12-8-13(21-2)10-14-17-11(4-3-5-15(17)19)9-16(20)18(12)14/h3-5,8,10,16H,6-7,9,19H2,1-2H3/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50001955 ((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...) Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r| Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50252323 ((R)-2-Methoxyaporphin-11-yl pentanoate | CHEMBL482...) Show SMILES CCCCC(=O)Oc1cccc2C[C@H]3N(C)CCc4cc(OC)cc(c34)-c12 |r| Show InChI InChI=1S/C23H27NO3/c1-4-5-9-21(25)27-20-8-6-7-15-13-19-22-16(10-11-24(19)2)12-17(26-3)14-18(22)23(15)20/h6-8,12,14,19H,4-5,9-11,13H2,1-3H3/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	116	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50252323 ((R)-2-Methoxyaporphin-11-yl pentanoate | CHEMBL482...) Show SMILES CCCCC(=O)Oc1cccc2C[C@H]3N(C)CCc4cc(OC)cc(c34)-c12 |r| Show InChI InChI=1S/C23H27NO3/c1-4-5-9-21(25)27-20-8-6-7-15-13-19-22-16(10-11-24(19)2)12-17(26-3)14-18(22)23(15)20/h6-8,12,14,19H,4-5,9-11,13H2,1-3H3/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	151	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50001955 ((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...) Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r| Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50252322 (CHEMBL520610 | R-(-)-2,3:[4,5-b]-2'-Aminothiazolo-...) Show SMILES CN1CCc2c3[C@H]1Cc1ccc(O)c(O)c1-c3cc1nc(N)sc21 |r| Show InChI InChI=1S/C18H17N3O2S/c1-21-5-4-9-15-10(7-11-17(9)24-18(19)20-11)14-8(6-12(15)21)2-3-13(22)16(14)23/h2-3,7,12,22-23H,4-6H2,1H3,(H2,19,20)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	328	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50252377 ((R)-11-Amino-2-methoxyaporphine | CHEMBL506721) Show SMILES COc1cc2CCN(C)[C@@H]3Cc4cccc(N)c4-c(c1)c23 |r| Show InChI InChI=1S/C18H20N2O/c1-20-7-6-12-8-13(21-2)10-14-17-11(4-3-5-15(17)19)9-16(20)18(12)14/h3-5,8,10,16H,6-7,9,19H2,1-2H3/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50252378 ((R)-2,11-Diaminoaporphine | CHEMBL455051) Show SMILES CN1CCc2cc(N)cc-3c2[C@H]1Cc1cccc(N)c-31 |r| Show InChI InChI=1S/C17H19N3/c1-20-6-5-11-7-12(18)9-13-16-10(3-2-4-14(16)19)8-15(20)17(11)13/h2-4,7,9,15H,5-6,8,18-19H2,1H3/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50252322 (CHEMBL520610 | R-(-)-2,3:[4,5-b]-2'-Aminothiazolo-...) Show SMILES CN1CCc2c3[C@H]1Cc1ccc(O)c(O)c1-c3cc1nc(N)sc21 |r| Show InChI InChI=1S/C18H17N3O2S/c1-21-5-4-9-15-10(7-11-17(9)24-18(19)20-11)14-8(6-12(15)21)2-3-13(22)16(14)23/h2-3,7,12,22-23H,4-6H2,1H3,(H2,19,20)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50252378 ((R)-2,11-Diaminoaporphine | CHEMBL455051) Show SMILES CN1CCc2cc(N)cc-3c2[C@H]1Cc1cccc(N)c-31 |r| Show InChI InChI=1S/C17H19N3/c1-20-6-5-11-7-12(18)9-13-16-10(3-2-4-14(16)19)8-15(20)17(11)13/h2-4,7,9,15H,5-6,8,18-19H2,1H3/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.92E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 6675-81 (2008) Article DOI: 10.1016/j.bmc.2008.05.077 BindingDB Entry DOI: 10.7270/Q2SB45KD
					More data for this Ligand-Target Pair