Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50036174   

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 (Rattus norvegicus (rat))	BDBM50007518 ((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	0.920	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Co. Curated by ChEMBL					Assay Description Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2				J Med Chem 36: 3417-23 (1993) BindingDB Entry DOI: 10.7270/Q2S75GZD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50007534 (3-Bromo-N-((S)-1-ethyl-pyrrolidin-2-ylmethyl)-2-hy...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)ccc1OC Show InChI InChI=1S/C15H21BrN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Co. Curated by ChEMBL					Assay Description Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2				J Med Chem 36: 3417-23 (1993) BindingDB Entry DOI: 10.7270/Q2S75GZD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM11638 (CHEMBL26 | Compound 7 | N-[(1-ethylpyrrolidin-2-yl...) Show SMILES CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O Show InChI InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Co. Curated by ChEMBL					Assay Description Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2				J Med Chem 36: 3417-23 (1993) BindingDB Entry DOI: 10.7270/Q2S75GZD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50456198 (CHEMBL2111762) Show SMILES CCN1CCC[C@H]1CN1Cc2ccc(Cl)cc2C1=O |r| Show InChI InChI=1S/C15H19ClN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Co. Curated by ChEMBL					Assay Description Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2				J Med Chem 36: 3417-23 (1993) BindingDB Entry DOI: 10.7270/Q2S75GZD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50026045 ((R,S)-3-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC Show InChI InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
Burroughs Wellcome Co. Curated by ChEMBL					Assay Description Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2				J Med Chem 36: 3417-23 (1993) BindingDB Entry DOI: 10.7270/Q2S75GZD
					More data for this Ligand-Target Pair