Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'kollman' and Initial = 'pa'   

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
Cathepsin D (Homo sapiens (Human))	BDBM50084626 (CHEMBL284440 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N...) Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl Show InChI InChI=1S/C38H35Cl2N3O8/c39-26-11-13-32(29(40)20-26)49-22-35(45)41-30(18-24-6-2-1-3-7-24)31(44)21-42(16-14-25-10-12-33-34(19-25)51-23-50-33)36(46)15-17-43-37(47)27-8-4-5-9-28(27)38(43)48/h1-13,19-20,30-31,44H,14-18,21-23H2,(H,41,45)/t30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110934 (CHEMBL30483 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dichl...) Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C38H36BrCl2N3O7/c1-50-33-20-28(29(39)21-34(33)51-2)36(47)42-31(18-23-8-4-3-5-9-23)32(45)22-43(16-14-24-12-13-25(40)19-30(24)41)35(46)15-17-44-37(48)26-10-6-7-11-27(26)38(44)49/h3-13,19-21,31-32,45H,14-18,22H2,1-2H3,(H,42,47)/t31-,32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110932 (CHEMBL283863 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-3...) Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1c(Cl)cc(Cl)cc1Cl Show InChI InChI=1S/C38H34Cl3N3O8/c39-25-18-28(40)36(29(41)19-25)50-21-34(46)42-30(16-23-6-2-1-3-7-23)31(45)20-43(14-12-24-10-11-32-33(17-24)52-22-51-32)35(47)13-15-44-37(48)26-8-4-5-9-27(26)38(44)49/h1-11,17-19,30-31,45H,12-16,20-22H2,(H,42,46)/t30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110931 (CHEMBL284441 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dich...) Show SMILES O[C@@H](CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)CCn1c2ccccc2oc1=O Show InChI InChI=1S/C39H36Cl2N4O7/c40-27-15-14-26(30(41)23-27)16-19-43(36(48)18-21-45-37(49)28-10-4-5-11-29(28)38(45)50)24-33(46)31(22-25-8-2-1-3-9-25)42-35(47)17-20-44-32-12-6-7-13-34(32)52-39(44)51/h1-15,23,31,33,46H,16-22,24H2,(H,42,47)/t31-,33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	231	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110933 (CHEMBL30571 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-3-...) Show SMILES O[C@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1cc(Cl)c(Cl)cc1Cl Show InChI InChI=1S/C38H34Cl3N3O8/c39-27-18-29(41)33(19-28(27)40)50-21-35(46)42-30(16-23-6-2-1-3-7-23)31(45)20-43(14-12-24-10-11-32-34(17-24)52-22-51-32)36(47)13-15-44-37(48)25-8-4-5-9-26(25)38(44)49/h1-11,17-19,30-31,45H,12-16,20-22H2,(H,42,46)/t30-,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110935 ((E)-N-((1S,3S)-1-Benzyl-2-hydroxy-3-{(2-pyridin-2-...) Show SMILES O[C@@H](CN(CCc1ccccn1)C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1c(Cl)cccc1Cl Show InChI InChI=1S/C34H30Cl5N3O4/c35-23-18-28(38)34(29(39)19-23)46-21-33(45)42(16-14-24-9-4-5-15-40-24)20-31(43)30(17-22-7-2-1-3-8-22)41-32(44)13-12-25-26(36)10-6-11-27(25)37/h1-13,15,18-19,30-31,43H,14,16-17,20-21H2,(H,41,44)/b13-12+/t30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50279762 ((5S)-9-chloro-5-methyl-6-(3-methylbut-2-enyl)-4,5,...) Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |wD:1.0,(11.88,-16.19,;11.86,-14.64,;13.24,-13.98,;13.57,-12.47,;12.6,-11.27,;11.07,-11.28,;10.11,-12.49,;10.46,-13.99,;9.27,-14.97,;7.83,-14.43,;6.62,-15.39,;5.19,-14.85,;6.87,-16.91,;10.3,-9.95,;11.06,-8.61,;10.27,-7.28,;12.6,-8.61,;13.37,-9.95,;14.87,-10.27,;15.02,-11.79,;16.37,-12.56,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50074598 ((S)-7-Allyl-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-...) Show SMILES C[C@H]1Cn2c3c(CN1CC=C)cccc3[nH]c2=O |r| Show InChI InChI=1S/C14H17N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h3-6,10H,1,7-9H2,2H3,(H,15,18)/t10-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50091080 ((+/-)2-(2,3-Dimethoxy-phenyl)-1-methyl-ethylamine ...) Show SMILES COc1cccc(CC(C)N)c1OC Show InChI InChI=1S/C11H17NO2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8H,7,12H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	2.88E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50024201 ((+/-)2-(3,4-Dimethoxy-phenyl)-1-methyl-ethylamine ...) Show SMILES COc1ccc(CC(C)N)cc1OC Show InChI InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	3.55E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005257 ((+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethy...) Show SMILES COc1cc(CC(C)N)c(OC)cc1Br Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	44.7	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50404653 (CHEMBL30777) Show SMILES COc1ccc(CC(C)N)c(OC)c1OC Show InChI InChI=1S/C12H19NO3/c1-8(13)7-9-5-6-10(14-2)12(16-4)11(9)15-3/h5-6,8H,7,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	8.51E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50024211 ((+/-)2-(3-Methoxy-phenyl)-1-methyl-ethylamine | 2-...) Show SMILES COc1cccc(CC(C)N)c1 Show InChI InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50404654 (CHEMBL284589) Show SMILES COc1cc(C)c(CC(C)N)cc1OC Show InChI InChI=1S/C12H19NO2/c1-8-5-11(14-3)12(15-4)7-10(8)6-9(2)13/h5,7,9H,6,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.38E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005251 ((+/-)2-(2,5-Dimethoxy-phenyl)-1-methyl-ethylamine ...) Show SMILES COc1ccc(OC)c(CC(C)N)c1 Show InChI InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005253 ((+/-)1-Methyl-2-(2,4,5-trimethoxy-phenyl)-ethylami...) Show SMILES COc1cc(OC)c(OC)cc1CC(C)N Show InChI InChI=1S/C12H19NO3/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50024208 ((+/-)2-(2-Methoxy-phenyl)-1-methyl-ethylamine | 2-...) Show SMILES COc1ccccc1CC(C)N Show InChI InChI=1S/C10H15NO/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	2.88E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50164323 (2-(2-Bromo-4,5-dimethoxy-phenyl)-1-methyl-ethylami...) Show SMILES COc1cc(Br)c(CC(C)N)cc1OC Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-10(14-2)11(15-3)6-9(8)12/h5-7H,4,13H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	1.78E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005247 ((+/-)2-Benzo[1,3]dioxol-5-yl-1-methyl-ethylamine |...) Show SMILES CC(N)Cc1ccc2OCOc2c1 Show InChI InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	355	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50164328 ((+/-)1-Methyl-2-(2,4,6-trimethoxy-phenyl)-ethylami...) Show SMILES COc1cc(OC)c(CC(C)N)c(OC)c1 Show InChI InChI=1S/C12H19NO3/c1-8(13)5-10-11(15-3)6-9(14-2)7-12(10)16-4/h6-8H,5,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	525	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50024209 ((+/-)2-(4-Methoxy-phenyl)-1-methyl-ethylamine | (-...) Show SMILES COc1ccc(CC(C)N)cc1 Show InChI InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	6.92E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005246 (1-Phenylpropan-2-amin | 1-phenyl-2-aminopropane | ...) Show SMILES CC(N)Cc1ccccc1 Show InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	5.37E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against serotonergic receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50404655 (CHEMBL282183) Show SMILES COc1cc(OC)c(CC(C)N)cc1C Show InChI InChI=1S/C12H19NO2/c1-8-5-10(6-9(2)13)12(15-4)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2.45E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50404656 (CHEMBL31787) Show SMILES COc1cc(OC)c(SC)cc1CC(C)N Show InChI InChI=1S/C12H19NO2S/c1-8(13)5-9-6-12(16-4)11(15-3)7-10(9)14-2/h6-8H,5,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005265 ((+/-)2-(2,5-Dimethoxy-4-methyl-phenyl)-1-methyl-et...) Show SMILES COc1cc(CC(C)N)c(OC)cc1C Show InChI InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	75.9	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005264 ((+/-)2-(2,4-Dimethoxy-phenyl)-1-methyl-ethylamine ...) Show SMILES COc1ccc(CC(C)N)c(OC)c1 Show InChI InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50091071 ((+/-)2-(2,6-Dimethoxy-phenyl)-1-methyl-ethylamine ...) Show SMILES COc1cccc(OC)c1CC(C)N Show InChI InChI=1S/C11H17NO2/c1-8(12)7-9-10(13-2)5-4-6-11(9)14-3/h4-6,8H,7,12H2,1-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	8.13E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50369418 (CHEMBL58711 | R-87027) Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(Cl)ccc3[nH]c2=S |r,wD:1.0,(3.24,.55,;1.7,.51,;1,1.88,;-.51,2.18,;-1.69,1.19,;-1.65,-.35,;-.42,-1.28,;1.07,-.89,;2.07,-2.07,;3.58,-1.8,;4.58,-2.98,;6.09,-2.71,;4.05,-4.42,;-3.1,-1.07,;-3.17,-2.61,;-4.4,-.26,;-4.35,1.28,;-3,2,;-2.63,3.5,;-1.09,3.61,;-.28,4.92,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	5.10	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50074597 ((S)-7-Allyl-5-chloro-8-methyl-6,7,8,9-tetrahydro-2...) Show SMILES C[C@H]1Cn2c3c(CN1CC=C)c(Cl)ccc3[nH]c2=S Show InChI InChI=1S/C14H16ClN3S/c1-3-6-17-8-10-11(15)4-5-12-13(10)18(7-9(17)2)14(19)16-12/h3-5,9H,1,6-8H2,2H3,(H,16,19)/t9-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.60	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50074596 ((6R,8S)-7-Allyl-6,8-dimethyl-6,7,8,9-tetrahydro-2H...) Show SMILES C[C@H]1Cn2c3c(cccc3[nH]c2=S)[C@@H](C)N1CC=C Show InChI InChI=1S/C15H19N3S/c1-4-8-17-10(2)9-18-14-12(11(17)3)6-5-7-13(14)16-15(18)19/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,19)/t10-,11+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	790	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50074594 ((6S,8S)-7-Allyl-6,8-dimethyl-6,7,8,9-tetrahydro-2H...) Show SMILES C[C@H]1Cn2c3c(cccc3[nH]c2=S)[C@H](C)N1CC=C Show InChI InChI=1S/C15H19N3S/c1-4-8-17-10(2)9-18-14-12(11(17)3)6-5-7-13(14)16-15(18)19/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,19)/t10-,11-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	39	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM1433 ((11S)-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-...) Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |r,wD:1.0,(16.54,-10.87,;15.69,-9.78,;16.51,-8.45,;15.85,-7.02,;14.39,-6.55,;13.06,-7.32,;12.7,-8.76,;13.8,-9.86,;13.16,-11.23,;14.12,-12.51,;13.35,-13.93,;11.94,-14.42,;14.15,-15.25,;11.72,-6.55,;11.72,-5.01,;13.06,-4.24,;14.39,-5.01,;15.85,-4.53,;16.76,-5.78,;18.33,-5.78,)| Show InChI InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	44	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50074592 ((S)-7-Allyl-5,8-dimethyl-6,7,8,9-tetrahydro-2H-2,7...) Show SMILES C[C@H]1Cn2c3c(CN1CC=C)c(C)ccc3[nH]c2=S Show InChI InChI=1S/C15H19N3S/c1-4-7-17-9-12-10(2)5-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)/t11-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a
University of California at San Francisco Curated by ChEMBL					Assay Description Effective concentration against HIV-1 reverse transcriptase				J Med Chem 42: 868-81 (1999) Article DOI: 10.1021/jm980277y BindingDB Entry DOI: 10.7270/Q2TB17KD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (RAT)	BDBM50005256 ((+/-)1-Methyl-2-(3,4,5-trimethoxy-phenyl)-ethylami...) Show SMILES COc1cc(CC(C)N)cc(OC)c1OC Show InChI InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus				J Med Chem 24: 1414-21 (1982) BindingDB Entry DOI: 10.7270/Q2SX6FD3
					More data for this Ligand-Target Pair