Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50035877   

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(1A) dopamine receptor (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010686 ((6aR,12bS)-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydr...) Show SMILES Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50004822 ((R)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine...) Show SMILES Oc1cc2CCNC[C@H](c3ccccc3)c2cc1O Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010684 ((6aR,12bS)-6-Propyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES CCCN1Cc2ccccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C20H23NO2/c1-2-9-21-12-14-5-3-4-6-15(14)20-16-11-19(23)18(22)10-13(16)7-8-17(20)21/h3-6,10-11,17,20,22-23H,2,7-9,12H2,1H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010687 (1,2,3,4,4a,5,6,10b-Octahydro-benzo[f]quinoline-8,9...) Show SMILES Oc1cc2CC[C@H]3NCCC[C@@H]3c2cc1O Show InChI InChI=1S/C13H17NO2/c15-12-6-8-3-4-11-9(2-1-5-14-11)10(8)7-13(12)16/h6-7,9,11,14-16H,1-5H2/t9-,11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010690 (6-Methyl-5,6,6a,7,8,12b-hexahydro-benzo[a]phenanth...) Show SMILES CN1Cc2ccccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C18H19NO2/c1-19-10-12-4-2-3-5-13(12)18-14-9-17(21)16(20)8-11(14)6-7-15(18)19/h2-5,8-9,15,18,20-21H,6-7,10H2,1H3/t15-,18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM84637 (CAS_85760-74-3 | CHEMBL240773 | NSC_54562 | QUINPI...) Show SMILES CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12 |r| Show InChI InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010689 ((S)-4-(4,5,6,7-Tetrahydro-thieno[2,3-c]pyridin-4-y...) Show SMILES Oc1ccc(cc1O)[C@@H]1CNCc2sccc12 Show InChI InChI=1S/C13H13NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,10,14-16H,6-7H2/t10-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010686 ((6aR,12bS)-10,11-Dihydroxy-5,6,6a,7,8,12b-hexahydr...) Show SMILES Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010690 (6-Methyl-5,6,6a,7,8,12b-hexahydro-benzo[a]phenanth...) Show SMILES CN1Cc2ccccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C18H19NO2/c1-19-10-12-4-2-3-5-13(12)18-14-9-17(21)16(20)8-11(14)6-7-15(18)19/h2-5,8-9,15,18,20-21H,6-7,10H2,1H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010689 ((S)-4-(4,5,6,7-Tetrahydro-thieno[2,3-c]pyridin-4-y...) Show SMILES Oc1ccc(cc1O)[C@@H]1CNCc2sccc12 Show InChI InChI=1S/C13H13NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,10,14-16H,6-7H2/t10-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	285	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010688 (6-Benzylamino-5,6,7,8-tetrahydro-naphthalene-2,3-d...) Show SMILES Oc1cc2CCC(Cc2cc1O)NCc1ccccc1 Show InChI InChI=1S/C17H19NO2/c19-16-9-13-6-7-15(8-14(13)10-17(16)20)18-11-12-4-2-1-3-5-12/h1-5,9-10,15,18-20H,6-8,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010684 ((6aR,12bS)-6-Propyl-5,6,6a,7,8,12b-hexahydro-benzo...) Show SMILES CCCN1Cc2ccccc2[C@H]2[C@H]1CCc1cc(O)c(O)cc21 Show InChI InChI=1S/C20H23NO2/c1-2-9-21-12-14-5-3-4-6-15(14)20-16-11-19(23)18(22)10-13(16)7-8-17(20)21/h3-6,10-11,17,20,22-23H,2,7-9,12H2,1H3/t17-,20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	651	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50004822 ((R)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine...) Show SMILES Oc1cc2CCNC[C@H](c3ccccc3)c2cc1O Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010687 (1,2,3,4,4a,5,6,10b-Octahydro-benzo[f]quinoline-8,9...) Show SMILES Oc1cc2CC[C@H]3NCCC[C@@H]3c2cc1O Show InChI InChI=1S/C13H17NO2/c15-12-6-8-3-4-11-9(2-1-5-14-11)10(8)7-13(12)16/h6-7,9,11,14-16H,1-5H2/t9-,11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010685 ((+/-)-trans-10,11-dihydroxy-5,6,6a,7,8,12b-hexahyd...) Show SMILES Oc1cc2CC[C@H]3NCc4ccccc4[C@H]3c2cc1O Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50010688 (6-Benzylamino-5,6,7,8-tetrahydro-naphthalene-2,3-d...) Show SMILES Oc1cc2CCC(Cc2cc1O)NCc1ccccc1 Show InChI InChI=1S/C17H19NO2/c19-16-9-13-6-7-15(8-14(13)10-17(16)20)18-11-12-4-2-1-3-5-12/h1-5,9-10,15,18-20H,6-8,11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50010685 ((+/-)-trans-10,11-dihydroxy-5,6,6a,7,8,12b-hexahyd...) Show SMILES Oc1cc2CC[C@H]3NCc4ccccc4[C@H]3c2cc1O Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					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	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- -spiperone from Dopamine receptor D2 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM84637 (CAS_85760-74-3 | CHEMBL240773 | NSC_54562 | QUINPI...) Show SMILES CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12 |r| Show InChI InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum				J Med Chem 33: 1756-64 (1990) BindingDB Entry DOI: 10.7270/Q23X877X
					More data for this Ligand-Target Pair