Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50036996   

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(4) dopamine receptor (Homo sapiens (Human))	BDBM85093 (CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...) Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1 Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50095894 (3-(4-Phenyl-piperazin-1-ylmethyl)-1H-pyrrolo[2,3-b...) Show SMILES C(N1CCN(CC1)c1ccccc1)c1c[nH]c2ncccc12 Show InChI InChI=1S/C18H20N4/c1-2-5-16(6-3-1)22-11-9-21(10-12-22)14-15-13-20-18-17(15)7-4-8-19-18/h1-8,13H,9-12,14H2,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50050476 (4-[5-(4-Chloro-phenyl)-4-methyl-isoxazol-3-yl]-1-p...) Show SMILES Cc1c(noc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1 Show InChI InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM85136 (CAS_188942 | CHEMBL103772 | NGD 94-1 | NSC_188942) Show SMILES C(N1CCN(CC1)c1ncccn1)c1cnc([nH]1)-c1ccccc1 Show InChI InChI=1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50095893 (3-{4-[2-(2-Chloro-phenyl)-ethyl]-piperazin-1-yl}-4...) Show SMILES Clc1ccccc1CCN1CCN(CC1)c1[nH]nc-2c1CCc1ccccc-21 Show InChI InChI=1S/C23H25ClN4/c24-21-8-4-2-6-18(21)11-12-27-13-15-28(16-14-27)23-20-10-9-17-5-1-3-7-19(17)22(20)25-26-23/h1-8H,9-16H2,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50050472 (4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-phenethy...) Show SMILES Clc1ccc(cc1)-c1cc([nH]n1)C1CCN(CCc2ccccc2)CC1 Show InChI InChI=1S/C22H24ClN3/c23-20-8-6-18(7-9-20)21-16-22(25-24-21)19-11-14-26(15-12-19)13-10-17-4-2-1-3-5-17/h1-9,16,19H,10-15H2,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50095891 (7-(2-Phenylamino-ethylamino)-chromen-2-one(CP-2930...) Show SMILES O=c1ccc2ccc(NCCNc3ccccc3)cc2o1 Show InChI InChI=1S/C17H16N2O2/c20-17-9-7-13-6-8-15(12-16(13)21-17)19-11-10-18-14-4-2-1-3-5-14/h1-9,12,18-19H,10-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50070514 ((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...) Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1 Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50050464 (3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole | CHEM...) Show SMILES C(N1CCN(CC1)c1ccccc1)c1c[nH]c2ccccc12 Show InChI InChI=1S/C19H21N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h1-9,14,20H,10-13,15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50050468 (3-(4-Phenyl-piperidin-1-ylmethyl)-1H-indole | CHEM...) Show SMILES C(N1CCC(CC1)c1ccccc1)c1c[nH]c2ccccc12 Show InChI InChI=1S/C20H22N2/c1-2-6-16(7-3-1)17-10-12-22(13-11-17)15-18-14-21-20-9-5-4-8-19(18)20/h1-9,14,17,21H,10-13,15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM35254 (2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...) Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8| Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50048803 (5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...) Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM35255 (2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-t...) Show SMILES CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12 |t:6| Show InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50001884 (2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...) Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50050473 (1-(4-Chloro-benzyl)-4-[5-(4-chloro-phenyl)-1H-pyra...) Show SMILES Clc1ccc(CN2CCC(CC2)c2cc(n[nH]2)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C21H21Cl2N3/c22-18-5-1-15(2-6-18)14-26-11-9-17(10-12-26)21-13-20(24-25-21)16-3-7-19(23)8-4-16/h1-8,13,17H,9-12,14H2,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50050469 (3-(4-Methyl-piperidin-1-ylmethyl)-1H-indole | CHEM...) Show SMILES CC1CCN(Cc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C15H20N2/c1-12-6-8-17(9-7-12)11-13-10-16-15-5-3-2-4-14(13)15/h2-5,10,12,16H,6-9,11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50095890 (2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...) Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13| Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Curated by ChEMBL					Assay Description Binding affinity towards human dopamine receptor D4				J Med Chem 44: 477-501 (2001) BindingDB Entry DOI: 10.7270/Q24Q7VQH
					More data for this Ligand-Target Pair