Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50000769   

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))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2short receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260290 (CHEMBL4086894) Show SMILES OC=O.OCCSSCCOc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C25H32ClNO4S2/c26-22-7-5-21(6-8-22)25(30)11-14-27(15-12-25)13-1-2-24(29)20-3-9-23(10-4-20)31-17-19-33-32-18-16-28/h3-10,28,30H,1-2,11-19H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50260290 (CHEMBL4086894) Show SMILES OC=O.OCCSSCCOc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C25H32ClNO4S2/c26-22-7-5-21(6-8-22)25(30)11-14-27(15-12-25)13-1-2-24(29)20-3-9-23(10-4-20)31-17-19-33-32-18-16-28/h3-10,28,30H,1-2,11-19H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260289 (CHEMBL4100263) Show SMILES OC(=O)C(F)(F)F.OC1(CCN(CCCC(=O)c2cn(CCSSCCN=[N+]=[N-])nn2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H28ClN7O2S2/c22-18-5-3-17(4-6-18)21(31)7-11-28(12-8-21)10-1-2-20(30)19-16-29(27-25-19)13-15-33-32-14-9-24-26-23/h3-6,16,31H,1-2,7-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50260289 (CHEMBL4100263) Show SMILES OC(=O)C(F)(F)F.OC1(CCN(CCCC(=O)c2cn(CCSSCCN=[N+]=[N-])nn2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H28ClN7O2S2/c22-18-5-3-17(4-6-18)21(31)7-11-28(12-8-21)10-1-2-20(30)19-16-29(27-25-19)13-15-33-32-14-9-24-26-23/h3-6,16,31H,1-2,7-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260290 (CHEMBL4086894) Show SMILES OC=O.OCCSSCCOc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C25H32ClNO4S2/c26-22-7-5-21(6-8-22)25(30)11-14-27(15-12-25)13-1-2-24(29)20-3-9-23(10-4-20)31-17-19-33-32-18-16-28/h3-10,28,30H,1-2,11-19H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260289 (CHEMBL4100263) Show SMILES OC(=O)C(F)(F)F.OC1(CCN(CCCC(=O)c2cn(CCSSCCN=[N+]=[N-])nn2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H28ClN7O2S2/c22-18-5-3-17(4-6-18)21(31)7-11-28(12-8-21)10-1-2-20(30)19-16-29(27-25-19)13-15-33-32-14-9-24-26-23/h3-6,16,31H,1-2,7-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50260281 (CHEMBL4065455) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1cc(CCN2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1OCCSSCCN Show InChI InChI=1S/C24H33ClN2O3S2/c1-29-23-18-19(2-7-22(23)30-15-17-32-31-16-11-26)8-12-27-13-9-24(28,10-14-27)20-3-5-21(25)6-4-20/h2-7,18,28H,8-17,26H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50260282 (CHEMBL4082245) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1cc(CCN2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1OCCCSSCCN Show InChI InChI=1S/C25H35ClN2O3S2/c1-30-24-19-20(3-8-23(24)31-16-2-17-32-33-18-12-27)9-13-28-14-10-25(29,11-15-28)21-4-6-22(26)7-5-21/h3-8,19,29H,2,9-18,27H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50260297 (CHEMBL4071729) Show SMILES OC(=O)C(F)(F)F.OC1(CCN(CCNC(=O)NCCN2C(=O)C=CC2=O)CC1)c1ccc(Cl)cc1 |c:22| Show InChI InChI=1S/C20H25ClN4O4/c21-16-3-1-15(2-4-16)20(29)7-11-24(12-8-20)13-9-22-19(28)23-10-14-25-17(26)5-6-18(25)27/h1-6,29H,7-14H2,(H2,22,23,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260282 (CHEMBL4082245) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1cc(CCN2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1OCCCSSCCN Show InChI InChI=1S/C25H35ClN2O3S2/c1-30-24-19-20(3-8-23(24)31-16-2-17-32-33-18-12-27)9-13-28-14-10-25(29,11-15-28)21-4-6-22(26)7-5-21/h3-8,19,29H,2,9-18,27H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260282 (CHEMBL4082245) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1cc(CCN2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1OCCCSSCCN Show InChI InChI=1S/C25H35ClN2O3S2/c1-30-24-19-20(3-8-23(24)31-16-2-17-32-33-18-12-27)9-13-28-14-10-25(29,11-15-28)21-4-6-22(26)7-5-21/h3-8,19,29H,2,9-18,27H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260281 (CHEMBL4065455) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1cc(CCN2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1OCCSSCCN Show InChI InChI=1S/C24H33ClN2O3S2/c1-29-23-18-19(2-7-22(23)30-15-17-32-31-16-11-26)8-12-27-13-9-24(28,10-14-27)20-3-5-21(25)6-4-20/h2-7,18,28H,8-17,26H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260281 (CHEMBL4065455) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1cc(CCN2CCC(O)(CC2)c2ccc(Cl)cc2)ccc1OCCSSCCN Show InChI InChI=1S/C24H33ClN2O3S2/c1-29-23-18-19(2-7-22(23)30-15-17-32-31-16-11-26)8-12-27-13-9-24(28,10-14-27)20-3-5-21(25)6-4-20/h2-7,18,28H,8-17,26H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260297 (CHEMBL4071729) Show SMILES OC(=O)C(F)(F)F.OC1(CCN(CCNC(=O)NCCN2C(=O)C=CC2=O)CC1)c1ccc(Cl)cc1 |c:22| Show InChI InChI=1S/C20H25ClN4O4/c21-16-3-1-15(2-4-16)20(29)7-11-24(12-8-20)13-9-22-19(28)23-10-14-25-17(26)5-6-18(25)27/h1-6,29H,7-14H2,(H2,22,23,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50260297 (CHEMBL4071729) Show SMILES OC(=O)C(F)(F)F.OC1(CCN(CCNC(=O)NCCN2C(=O)C=CC2=O)CC1)c1ccc(Cl)cc1 |c:22| Show InChI InChI=1S/C20H25ClN4O4/c21-16-3-1-15(2-4-16)20(29)7-11-24(12-8-20)13-9-22-19(28)23-10-14-25-17(26)5-6-18(25)27/h1-6,29H,7-14H2,(H2,22,23,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Erlangen-N£rnberg Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay				Bioorg Med Chem 25: 5084-5094 (2017) Article DOI: 10.1016/j.bmc.2017.06.034 BindingDB Entry DOI: 10.7270/Q2222X70
					More data for this Ligand-Target Pair