Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 4749   

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))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
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	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
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	Article PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 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-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 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-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 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-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					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	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					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	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					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	Article PubMed	205	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	206	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					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	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM35256 ((S)-mianserin | Lerivon | MIANSERIN | MIANSERIN (+...) Show SMILES [H][C@]12CN(C)CCN1c1ccccc1Cc1ccccc21 |r| Show InChI InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					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	Article PubMed	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM35256 ((S)-mianserin | Lerivon | MIANSERIN | MIANSERIN (+...) Show SMILES [H][C@]12CN(C)CCN1c1ccccc1Cc1ccccc21 |r| Show InChI InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM35256 ((S)-mianserin | Lerivon | MIANSERIN | MIANSERIN (+...) Show SMILES [H][C@]12CN(C)CCN1c1ccccc1Cc1ccccc21 |r| Show InChI InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 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-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 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-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oregon Health Sciences University Curated by PDSP Ki Database									Proc Natl Acad Sci U S A 86: 9762-6 (1989) Article DOI: 10.1073/pnas.86.24.9762 BindingDB Entry DOI: 10.7270/Q2W66J87
					More data for this Ligand-Target Pair