Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50035734   

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))	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 GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.149	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50012961 ((-)-(S)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-hydro...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(I)ccc1OC Show InChI InChI=1S/C15H21IN2O3/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	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.633	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50366495 ((+)butaclamol | CHEMBL1255588) Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r| Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.851	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50020705 (CHEMBL8674 | N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2-h...) Show SMILES CCN1CCC[C@@H]1CNC(=O)c1c(O)c(I)ccc1OC Show InChI InChI=1S/C15H21IN2O3/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-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50012964 (3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-h...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC Show InChI InChI=1S/C15H22N2O3/c1-3-17-9-5-6-11(17)10-16-15(19)14-12(18)7-4-8-13(14)20-2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,16,19)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM55121 (3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...) Show SMILES NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	PubMed	296	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21395 (3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...) Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	359	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	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 Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM25761 (Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...) Show SMILES CC(C)NCC(O)COc1cccc2ccccc12 Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	1.29E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibitory constant against binding of [125I]- IBZM to D2 receptor in rat striatal membrane				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50020704 (CHEMBL8475 | N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2-h...) Show SMILES CCN1CCCC1CNC(=O)c1c(O)c(I)ccc1OC Show InChI InChI=1S/C15H21IN2O3/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)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in rat striatum tissue preparation.				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
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	n/a	0.170	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in rat striatum tissue preparation.				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					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	n/a	1.5	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in rat striatum tissue preparation.				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50012964 (3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-h...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC Show InChI InChI=1S/C15H22N2O3/c1-3-17-9-5-6-11(17)10-16-15(19)14-12(18)7-4-8-13(14)20-2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,16,19)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in rat striatum tissue preparation.				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50005118 ((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in human brain				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50005118 ((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...) Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in rat striatum tissue preparation.				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50004813 (8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-methyl-1-phe...) Show SMILES CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O Show InChI InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	0.0970	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Affinity constant of compound was evaluated in human brain				J Med Chem 31: 1039-43 (1988) BindingDB Entry DOI: 10.7270/Q2C24X1V
					More data for this Ligand-Target Pair