Compile Data Set for Download or QSAR

Found 3865 hits with Last Name = 'shima' and Initial = 'k'   

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
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50423789 (4-Pentyl-Benzenesulfonamide | 4-Pentylbenzenesulfo...) Show SMILES CCCCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.000800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50423789 (4-Pentyl-Benzenesulfonamide | 4-Pentylbenzenesulfo...) Show SMILES CCCCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.000800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50423788 (4-Butyl-Benzenesulfonamide | 4-Butylbenzenesulfona...) Show SMILES CCCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50423788 (4-Butyl-Benzenesulfonamide | 4-Butylbenzenesulfona...) Show SMILES CCCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50180655 (A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...) Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50423787 (4-Propyl-Benzenesulfonamide | 4-Propylbenzenesulfo...) Show SMILES CCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50423787 (4-Propyl-Benzenesulfonamide | 4-Propylbenzenesulfo...) Show SMILES CCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50415863 (CHEMBL358263) Show SMILES CCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM13934 (Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50415863 (CHEMBL358263) Show SMILES CCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478141 (CHEMBL403526) Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccc2OCOc2c1)NC(=O)c1cccc(N)c1Cl Show InChI InChI=1S/C33H37ClN4O6S/c1-18-7-5-8-19(2)22(18)15-36-31(41)29-33(3,4)45-16-38(29)32(42)28(39)24(13-20-11-12-25-26(14-20)44-17-43-25)37-30(40)21-9-6-10-23(35)27(21)34/h5-12,14,24,28-29,39H,13,15-17,35H2,1-4H3,(H,36,41)(H,37,40)/t24-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM719 ((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...) Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	0.0880	-59.7	n/a	n/a	n/a	n/a	n/a	6.0	37
Japan Energy Corporation					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...				J Med Chem 42: 1789-802 (1999) Article DOI: 10.1021/jm980637h BindingDB Entry DOI: 10.7270/Q2MG7MP3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50088504 (A-84538 | ABBOTT-84538 | CHEBI:45409 | Norvir | Ri...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194790 (US9206167, 11 | US9206167, 12 | USRE48059, Compoun...) Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C25H29N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194790 (US9206167, 11 | US9206167, 12 | USRE48059, Compoun...) Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C25H29N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194790 (US9206167, 11 | US9206167, 12 | USRE48059, Compoun...) Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C25H29N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	-57.1	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194790 (US9206167, 11 | US9206167, 12 | USRE48059, Compoun...) Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C25H29N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	-57.1	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4227 (AHPBA 35a | Z-Asn.(2S,3S)-AHPBA-[3(R)-hydroxy]Pro ...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23?,25-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	-59.4	n/a	n/a	n/a	n/a	n/a	4.7	37
Sankyo Co. Ltd.					Assay Description The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...				Bioorg Med Chem 4: 1365-77 (1996) Article DOI: 10.1016/0968-0896(96)00130-7 BindingDB Entry DOI: 10.7270/Q2V9868K
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478138 (CHEMBL256934 | SM-309515) Show SMILES COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)c1 Show InChI InChI=1S/C33H39ClN4O5S/c1-19-9-6-10-20(2)24(19)17-36-31(41)29-33(3,4)44-18-38(29)32(42)28(39)26(16-21-11-7-12-22(15-21)43-5)37-30(40)23-13-8-14-25(35)27(23)34/h6-15,26,28-29,39H,16-18,35H2,1-5H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.134	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50213021 (CHEBI:63621 | Fortovase | Invirase | Ro-31-8959 | ...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.138	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478135 (CHEMBL409007) Show SMILES COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1 Show InChI InChI=1S/C33H39ClN4O5S/c1-19-8-6-9-20(2)24(19)17-36-31(41)29-33(3,4)44-18-38(29)32(42)28(39)26(16-21-12-14-22(43-5)15-13-21)37-30(40)23-10-7-11-25(35)27(23)34/h6-15,26,28-29,39H,16-18,35H2,1-5H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.138	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478136 (CHEMBL257257) Show SMILES CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)cc1 Show InChI InChI=1S/C34H41ClN4O5S/c1-6-44-23-15-13-22(14-16-23)17-27(38-31(41)24-11-8-12-26(36)28(24)35)29(40)33(43)39-19-45-34(4,5)30(39)32(42)37-18-25-20(2)9-7-10-21(25)3/h7-16,27,29-30,40H,6,17-19,36H2,1-5H3,(H,37,42)(H,38,41)/t27-,29-,30+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.152	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM718 ((4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxyphenyl)formam...) Show SMILES CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C |r| Show InChI InChI=1S/C33H39N3O5S/c1-5-24-25(16-11-17-27(24)37)30(39)35-26(18-22-13-7-6-8-14-22)28(38)32(41)36-20-42-33(3,4)29(36)31(40)34-19-23-15-10-9-12-21(23)2/h6-17,26,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.160	-58.2	n/a	n/a	n/a	n/a	n/a	6.0	37
Japan Energy Corporation					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...				J Med Chem 42: 1789-802 (1999) Article DOI: 10.1021/jm980637h BindingDB Entry DOI: 10.7270/Q2MG7MP3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478137 (CHEMBL271391) Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccc2OCOc2c1)NC(=O)c1cccc(N)c1Cl Show InChI InChI=1S/C32H35ClN4O6S/c1-18-7-4-5-8-20(18)15-35-30(40)28-32(2,3)44-16-37(28)31(41)27(38)23(13-19-11-12-24-25(14-19)43-17-42-24)36-29(39)21-9-6-10-22(34)26(21)33/h4-12,14,23,27-28,38H,13,15-17,34H2,1-3H3,(H,35,40)(H,36,39)/t23-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.163	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194780 (7-(4-(4-(1-benzothiophen-4-yl)piperazin-1-yl)butox...) Show SMILES O=c1ccc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1 Show InChI InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194794 (US9206167, 15 | USRE48059, Compound of Example 15) Show SMILES O=C1CCc2ccc(OC\C=C\CN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h1-6,8,10,17-18H,7,9,11-16H2,(H,26,29)/b2-1+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM448338 (USRE48059, Compound of Example 139) Show SMILES OCc1cc2CCC(=C)Nc2cc1CCCN1CCN(CC1)c1cccc2sccc12 Show InChI InChI=1S/C26H31N3OS/c1-19-7-8-21-16-22(18-30)20(17-24(21)27-19)4-3-10-28-11-13-29(14-12-28)25-5-2-6-26-23(25)9-15-31-26/h2,5-6,9,15-17,27,30H,1,3-4,7-8,10-14,18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194780 (7-(4-(4-(1-benzothiophen-4-yl)piperazin-1-yl)butox...) Show SMILES O=c1ccc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1 Show InChI InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem	US Patent	0.200	-55.4	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194794 (US9206167, 15 | USRE48059, Compound of Example 15) Show SMILES O=C1CCc2ccc(OC\C=C\CN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h1-6,8,10,17-18H,7,9,11-16H2,(H,26,29)/b2-1+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	-55.4	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194772 (US9206167, 139) Show SMILES OCc1cc2CCC(=O)Nc2cc1OCCCN1CCN(CC1)c1cccc2sccc12 Show InChI InChI=1S/C25H29N3O3S/c29-17-19-15-18-5-6-25(30)26-21(18)16-23(19)31-13-2-8-27-9-11-28(12-10-27)22-3-1-4-24-20(22)7-14-32-24/h1,3-4,7,14-16,29H,2,5-6,8-13,17H2,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	-55.4	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50262566 ((2S,3S)-3-[(1R)-6-Methoxy-1-methyl-1-trifluorometh...) Show SMILES COc1cc2CCO[C@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r| Show InChI InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from NK1 receptor in human IM9 cells				Bioorg Med Chem 16: 7193-205 (2008) Article DOI: 10.1016/j.bmc.2008.06.047 BindingDB Entry DOI: 10.7270/Q2RV0NHN
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50160668 (4-Methylamino-benzenesulfonamide | CHEMBL174847) Show SMILES CNc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C7H10N2O2S/c1-9-6-2-4-7(5-3-6)12(8,10)11/h2-5,9H,1H3,(H2,8,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50160668 (4-Methylamino-benzenesulfonamide | CHEMBL174847) Show SMILES CNc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C7H10N2O2S/c1-9-6-2-4-7(5-3-6)12(8,10)11/h2-5,9H,1H3,(H2,8,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tokushima Graduate School Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2				Bioorg Med Chem Lett 21: 141-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.050 BindingDB Entry DOI: 10.7270/Q2K938T6
					More data for this Ligand-Target Pair				3D Structure (docked)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478143 (CHEMBL269904) Show SMILES COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1 Show InChI InChI=1S/C32H37ClN4O5S/c1-19-9-5-6-11-21(19)17-35-30(40)28-32(2,3)43-18-37(28)31(41)27(38)25(16-20-10-7-12-22(15-20)42-4)36-29(39)23-13-8-14-24(34)26(23)33/h5-15,25,27-28,38H,16-18,34H2,1-4H3,(H,35,40)(H,36,39)/t25-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.255	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM717 ((4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydro...) Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1Cl |r| Show InChI InChI=1S/C31H34ClN3O5S/c1-19-22(13-9-15-25(19)36)28(38)34-24(16-20-10-5-4-6-11-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-7-8-14-23(21)32/h4-15,24,26-27,36-37H,16-18H2,1-3H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.290	-56.6	n/a	n/a	n/a	n/a	n/a	6.0	37
Japan Energy Corporation					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...				J Med Chem 42: 1789-802 (1999) Article DOI: 10.1021/jm980637h BindingDB Entry DOI: 10.7270/Q2MG7MP3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478144 (CHEMBL272025) Show SMILES CCOc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1 Show InChI InChI=1S/C33H39ClN4O5S/c1-5-43-23-15-13-21(14-16-23)17-26(37-30(40)24-11-8-12-25(35)27(24)34)28(39)32(42)38-19-44-33(3,4)29(38)31(41)36-18-22-10-7-6-9-20(22)2/h6-16,26,28-29,39H,5,17-19,35H2,1-4H3,(H,36,41)(H,37,40)/t26-,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478142 (CHEMBL272797) Show SMILES COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1 Show InChI InChI=1S/C32H37ClN4O5S/c1-19-8-5-6-9-21(19)17-35-30(40)28-32(2,3)43-18-37(28)31(41)27(38)25(16-20-12-14-22(42-4)15-13-20)36-29(39)23-10-7-11-24(34)26(23)33/h5-15,25,27-28,38H,16-18,34H2,1-4H3,(H,35,40)(H,36,39)/t25-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.311	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM580 ((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...) Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r| Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.330	-56.3	n/a	n/a	n/a	n/a	n/a	6.0	37
Japan Energy Corporation					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...				J Med Chem 42: 1789-802 (1999) Article DOI: 10.1021/jm980637h BindingDB Entry DOI: 10.7270/Q2MG7MP3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478140 (CHEMBL404154) Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1Cl Show InChI InChI=1S/C31H35ClN4O4S/c1-19-10-7-8-13-21(19)17-34-29(39)27-31(2,3)41-18-36(27)30(40)26(37)24(16-20-11-5-4-6-12-20)35-28(38)22-14-9-15-23(33)25(22)32/h4-15,24,26-27,37H,16-18,33H2,1-3H3,(H,34,39)(H,35,38)/t24-,26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.353	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM577 ((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.359	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Bioorg Med Chem 16: 1299-308 (2008) Article DOI: 10.1016/j.bmc.2007.10.062 BindingDB Entry DOI: 10.7270/Q2RJ4N8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194789 (US9206167, 10 | USRE48059, Compound of Example 10) Show SMILES O=C1CCc2ccc(OCCCN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C24H27N3O2S/c28-24-8-6-18-5-7-19(17-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23/h1,3-5,7,9,16-17H,2,6,8,10-15H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194789 (US9206167, 10 | USRE48059, Compound of Example 10) Show SMILES O=C1CCc2ccc(OCCCN3CCN(CC3)c3cccc4sccc34)cc2N1 Show InChI InChI=1S/C24H27N3O2S/c28-24-8-6-18-5-7-19(17-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23/h1,3-5,7,9,16-17H,2,6,8,10-15H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	-53.6	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194764 (US9206167, 90) Show SMILES CC(=O)N1CCc2ccc(COCCCCN3CCN(CC3)c3cccc4sccc34)cc2C1 Show InChI InChI=1S/C28H35N3O2S/c1-22(32)31-12-9-24-8-7-23(19-25(24)20-31)21-33-17-3-2-11-29-13-15-30(16-14-29)27-5-4-6-28-26(27)10-18-34-28/h4-8,10,18-19H,2-3,9,11-17,20-21H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	-53.6	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM448330 (USRE48059, Compound of Example 90) Show SMILES CC(=O)N1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2C1 Show InChI InChI=1S/C27H33N3O2S/c1-21(31)30-12-9-22-7-8-24(19-23(22)20-30)32-17-3-2-11-28-13-15-29(16-14-28)26-5-4-6-27-25(26)10-18-33-27/h4-8,10,18-19H,2-3,9,11-17,20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50263407 (CHEMBL4090599) Show SMILES [H][C@]12CCC[C@]([H])(N1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N(Cc1ccccn1)C[C@@H]2COC |r,TLB:31:30:7:2.3.4,20:19:7:2.3.4,THB:22:21:7:2.3.4| Show InChI InChI=1S/C22H25Cl2N3O4S/c1-31-14-15-12-26(13-18-5-2-3-8-25-18)22(28)21-7-4-6-20(15)27(21)32(29,30)19-10-16(23)9-17(24)11-19/h2-3,5,8-11,15,20-21H,4,6-7,12-14H2,1H3/t15-,20-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Translational Research in Psychiatry , Max Planck Institute of Psychiatry , 80804 Munich , Germany. Curated by ChEMBL					Assay Description Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)prop...				J Med Chem 61: 3660-3673 (2018) Article DOI: 10.1021/acs.jmedchem.8b00137 BindingDB Entry DOI: 10.7270/Q2833VGW
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194782 (US9206167, 3 | USRE48059, Compound of Example 3) Show SMILES Cc1cc(=O)[nH]c2cc(OCCCN3CCN(CC3)c3cccc4sccc34)ccc12 Show InChI InChI=1S/C25H27N3O2S/c1-18-16-25(29)26-22-17-19(6-7-20(18)22)30-14-3-9-27-10-12-28(13-11-27)23-4-2-5-24-21(23)8-15-31-24/h2,4-8,15-17H,3,9-14H2,1H3,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194783 (US9206167, 4 | USRE48059, Compound of Example 4) Show SMILES Cc1cc(=O)[nH]c2cc(OCCCCN3CCN(CC3)c3cccc4sccc34)ccc12 Show InChI InChI=1S/C26H29N3O2S/c1-19-17-26(30)27-23-18-20(7-8-21(19)23)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16-18H,2-3,10-15H2,1H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Otsuka Pharmaceutical Co., Ltd. US Patent					Assay Description Dopamine D2: The binding assay was performed using 40 μl of the membrane specimen, 20 μl of [3H]-raclopride (final concentration 1 to 2 nM)...				US Patent USRE48059 (2020) BindingDB Entry DOI: 10.7270/Q2833W3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194786 (US9206167, 7 | USRE48059, Compound of Example 7) Show SMILES O=c1ccc2ccc(OCCCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1 Show InChI InChI=1S/C24H25N3O2S/c28-24-8-6-18-5-7-19(17-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23/h1,3-9,16-17H,2,10-15H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	-53.1	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM194782 (US9206167, 3 | USRE48059, Compound of Example 3) Show SMILES Cc1cc(=O)[nH]c2cc(OCCCN3CCN(CC3)c3cccc4sccc34)ccc12 Show InChI InChI=1S/C25H27N3O2S/c1-18-16-25(29)26-22-17-19(6-7-20(18)22)30-14-3-9-27-10-12-28(13-11-27)23-4-2-5-24-21(23)8-15-31-24/h2,4-8,15-17H,3,9-14H2,1H3,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	-53.1	n/a	n/a	n/a	n/a	n/a	7.4	25
OTSUKA PHARMACEUTICAL CO., LTD. US Patent					Assay Description The assay was performed according to the method by Kohler et al. (Kohler C, Hall H, Ogren S O and Gawell L, Specific in vitro and in vivo binding of ...				US Patent US9206167 (2015) BindingDB Entry DOI: 10.7270/Q2XD10GS
					More data for this Ligand-Target Pair

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