Compile Data Set for Download or QSAR

Found 3721 hits with Last Name = 'hou' and Initial = 't'   

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
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50016326 (2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...) Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12 Show InChI InChI=1S/C21H23N7O5/c1-10-12(9-25-18-16(10)17(22)27-21(23)28-18)8-24-13-4-2-11(3-5-13)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9,14,24H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023681 (2-{4-[(2,4-Diamino-5,7-dimethyl-pyrido[2,3-d]pyrim...) Show SMILES Cc1nc2nc(N)nc(N)c2c(C)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-10-14(11(2)26-19-17(10)18(23)28-22(24)29-19)9-25-13-5-3-12(4-6-13)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,15,25H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,26,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023680 (2-{4-[(2,4-Diamino-7-phenyl-pyrido[2,3-d]pyrimidin...) Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2n1)-c1ccccc1 Show InChI InChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023682 (2-{4-[(2,4-Diamino-5-methyl-7-phenyl-pyrido[2,3-d]...) Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2nc(N)nc(N)c12)-c1ccccc1 Show InChI InChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023683 (2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin...) Show SMILES Cc1nc2nc(N)nc(N)c2cc1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023684 (2-{4-[(2,4-Diamino-7-methyl-5-phenyl-pyrido[2,3-d]...) Show SMILES Cc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells				J Med Chem 31: 1209-15 (1988) BindingDB Entry DOI: 10.7270/Q2930S6N
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073270 (CHEMBL333781 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...) Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1 Show InChI InChI=1S/C39H39N5O6/c45-36(35(23-29-14-5-2-6-15-29)44-39(48)49-26-30-16-11-20-40-25-30)24-32(22-28-12-3-1-4-13-28)42-37(46)33-18-7-8-19-34(33)43-38(47)50-27-31-17-9-10-21-41-31/h1-21,25,32,35-36,45H,22-24,26-27H2,(H,42,46)(H,43,47)(H,44,48)/t32-,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073266 (CHEMBL119898 | {2-[(1S,3S,4S)-1-Benzyl-4-((2S,3S)-...) Show SMILES CCOC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C41H49N5O7/c1-4-28(3)37(46-41(51)52-5-2)39(49)44-35(25-30-18-10-7-11-19-30)36(47)26-32(24-29-16-8-6-9-17-29)43-38(48)33-21-12-13-22-34(33)45-40(50)53-27-31-20-14-15-23-42-31/h6-23,28,32,35-37,47H,4-5,24-27H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t28-,32-,35-,36-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50519598 (CHEMBL4436406) Show SMILES C[C@H]1Oc2cc(Cc3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N)cnc2N |r| Show InChI InChI=1S/C22H21FN6O2/c1-12-16-8-14(23)4-5-15(16)22(30)28(2)11-18-17(19(9-24)29(3)27-18)6-13-7-20(31-12)21(25)26-10-13/h4-5,7-8,10,12H,6,11H2,1-3H3,(H2,25,26)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of ALK (unknown origin)				J Med Chem 62: 10927-10954 (2019) Article DOI: 10.1021/acs.jmedchem.9b00446 BindingDB Entry DOI: 10.7270/Q2S185WV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073250 (CHEMBL333420 | {2-[(1S,3S,4S)-1-Benzyl-4-((R)-2-et...) Show SMILES CCOC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-4-51-40(50)45-36(27(2)3)38(48)43-34(24-29-17-9-6-10-18-29)35(46)25-31(23-28-15-7-5-8-16-28)42-37(47)32-20-11-12-21-33(32)44-39(49)52-26-30-19-13-14-22-41-30/h5-22,27,31,34-36,46H,4,23-26H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t31-,34-,35-,36+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073253 (CHEMBL278935 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...) Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 Show InChI InChI=1S/C37H37N5O6S/c43-34(33(20-27-13-5-2-6-14-27)42-37(46)48-24-30-22-38-25-49-30)21-29(19-26-11-3-1-4-12-26)40-35(44)31-16-7-8-17-32(31)41-36(45)47-23-28-15-9-10-18-39-28/h1-18,22,25,29,33-34,43H,19-21,23-24H2,(H,40,44)(H,41,45)(H,42,46)/t29-,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073269 ((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-5-phenyl-4-[(R)-...) Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 Show InChI InChI=1S/C37H40N4O7/c42-34(33(22-27-13-5-2-6-14-27)41-37(45)48-30-18-20-46-25-30)23-29(21-26-11-3-1-4-12-26)39-35(43)31-16-7-8-17-32(31)40-36(44)47-24-28-15-9-10-19-38-28/h1-17,19,29-30,33-34,42H,18,20-25H2,(H,39,43)(H,40,44)(H,41,45)/t29-,30+,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090731 (CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)| Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090760 (CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50015003 (CHEMBL3262089 | US9259422, 7a, R = Ph-BU127 | US94...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C31H37NO4/c1-28(34,21-6-4-3-5-7-21)23-17-29-12-13-31(23,35-2)27-30(29)14-15-32(18-19-8-9-19)24(29)16-20-10-11-22(33)26(36-27)25(20)30/h3-7,10-11,19,23-24,27,33-34H,8-9,12-18H2,1-2H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM153 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(n...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Z£rich Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 51: 4280-8 (2008) Article DOI: 10.1021/jm800242q BindingDB Entry DOI: 10.7270/Q2S1858S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090755 (CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)| Show InChI InChI=1S/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090766 (CHEMBL3581756) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(Cl)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H36ClNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073252 (CHEMBL324157 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...) Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C40H40N4O6/c1-27-32(19-12-21-36(27)45)38(47)43-35(24-29-15-6-3-7-16-29)37(46)25-31(23-28-13-4-2-5-14-28)42-39(48)33-18-8-9-20-34(33)44-40(49)50-26-30-17-10-11-22-41-30/h2-22,31,35,37,45-46H,23-26H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t31-,35-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073254 (Anthranilamide derivative | CHEMBL408110) Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C46H44N6O8/c53-41(39(27-31-15-3-1-4-16-31)49-43(55)35-21-7-9-23-37(35)51-45(57)59-29-33-19-11-13-25-47-33)42(54)40(28-32-17-5-2-6-18-32)50-44(56)36-22-8-10-24-38(36)52-46(58)60-30-34-20-12-14-26-48-34/h1-26,39-42,53-54H,27-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50519598 (CHEMBL4436406) Show SMILES C[C@H]1Oc2cc(Cc3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N)cnc2N |r| Show InChI InChI=1S/C22H21FN6O2/c1-12-16-8-14(23)4-5-15(16)22(30)28(2)11-18-17(19(9-24)29(3)27-18)6-13-7-20(31-12)21(25)26-10-13/h4-5,7-8,10,12H,6,11H2,1-3H3,(H2,25,26)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin)				J Med Chem 62: 10927-10954 (2019) Article DOI: 10.1021/acs.jmedchem.9b00446 BindingDB Entry DOI: 10.7270/Q2S185WV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073265 ((2-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-5-phenyl-...) Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C37H40N4O8/c42-33(34(43)32(22-26-13-5-2-6-14-26)41-37(46)49-28-18-20-47-24-28)31(21-25-11-3-1-4-12-25)39-35(44)29-16-7-8-17-30(29)40-36(45)48-23-27-15-9-10-19-38-27/h1-17,19,28,31-34,42-43H,18,20-24H2,(H,39,44)(H,40,45)(H,41,46)/t28-,31+,32+,33+,34-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090782 (CHEMBL3581754) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(F)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H36FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-10,18,23,26-27,34-35H,3-4,11-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090694 (CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)| Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090694 (CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)| Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50354578 (BUPRENORPHINE | US10752592, Compound buprenorphine...) Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r| Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	0.0890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090767 (CHEMBL3581757) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(F)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H36FNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073268 (CHEMBL331294 | {2-[(1S,2S,3R,4S)-1-Benzyl-2,3-dihy...) Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C40H40N4O7/c1-26-30(19-12-21-35(26)45)38(48)42-33(23-27-13-4-2-5-14-27)36(46)37(47)34(24-28-15-6-3-7-16-28)43-39(49)31-18-8-9-20-32(31)44-40(50)51-25-29-17-10-11-22-41-29/h2-22,33-34,36-37,45-47H,23-25H2,1H3,(H,42,48)(H,43,49)(H,44,50)/t33-,34-,36+,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090766 (CHEMBL3581756) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(Cl)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H36ClNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090765 (CHEMBL3581752) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(C)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C32H39NO4/c1-19-5-4-6-22(15-19)27(35)29(2)18-30-11-12-32(29,36-3)28-31(30)13-14-33(17-20-7-8-20)24(30)16-21-9-10-23(34)26(37-28)25(21)31/h4-6,9-10,15,20,24,27-28,34-35H,7-8,11-14,16-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090782 (CHEMBL3581754) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(F)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H36FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-10,18,23,26-27,34-35H,3-4,11-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090760 (CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090765 (CHEMBL3581752) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(C)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C32H39NO4/c1-19-5-4-6-22(15-19)27(35)29(2)18-30-11-12-32(29,36-3)28-31(30)13-14-33(17-20-7-8-20)24(30)16-21-9-10-23(34)26(37-28)25(21)31/h4-6,9-10,15,20,24,27-28,34-35H,7-8,11-14,16-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090768 (CHEMBL3581762) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccoc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090769 (CHEMBL3581751) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1C)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C32H39NO4/c1-19-6-4-5-7-22(19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-8-9-20)24(30)16-21-10-11-23(34)26(37-28)25(21)31/h4-7,10-11,20,24,27-28,34-35H,8-9,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073263 (CHEMBL117629 | {2-[(1S,3S,4S)-4-(3-Amino-2-methyl-...) Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C40H41N5O5/c1-27-32(19-12-20-34(27)41)38(47)44-36(24-29-15-6-3-7-16-29)37(46)25-31(23-28-13-4-2-5-14-28)43-39(48)33-18-8-9-21-35(33)45-40(49)50-26-30-17-10-11-22-42-30/h2-22,31,36-37,46H,23-26,41H2,1H3,(H,43,48)(H,44,47)(H,45,49)/t31-,36-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090767 (CHEMBL3581757) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(F)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H36FNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073262 (CHEMBL333290 | [2-((1S,2S,3R,4S)-1-Benzyl-4-tert-b...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C37H42N4O7/c1-37(2,3)48-36(46)41-31(23-26-16-8-5-9-17-26)33(43)32(42)30(22-25-14-6-4-7-15-25)39-34(44)28-19-10-11-20-29(28)40-35(45)47-24-27-18-12-13-21-38-27/h4-21,30-33,42-43H,22-24H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)/t30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073244 (CHEMBL332825 | [2-((1S,3S,4S)-1-Benzyl-4-tert-buto...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)41-32(23-27-16-8-5-9-17-27)33(42)24-29(22-26-14-6-4-7-15-26)39-34(43)30-19-10-11-20-31(30)40-35(44)46-25-28-18-12-13-21-38-28/h4-21,29,32-33,42H,22-25H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t29-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50354578 (BUPRENORPHINE | US10752592, Compound buprenorphine...) Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r| Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090768 (CHEMBL3581762) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccoc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090773 (CHEMBL3581753) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(C)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C32H39NO4/c1-19-4-8-21(9-5-19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-6-7-20)24(30)16-22-10-11-23(34)26(37-28)25(22)31/h4-5,8-11,20,24,27-28,34-35H,6-7,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50090773 (CHEMBL3581753) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(C)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C32H39NO4/c1-19-4-8-21(9-5-19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-6-7-20)24(30)16-22-10-11-23(34)26(37-28)25(22)31/h4-5,8-11,20,24,27-28,34-35H,6-7,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090755 (CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)| Show InChI InChI=1S/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090731 (CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)| Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50015003 (CHEMBL3262089 | US9259422, 7a, R = Ph-BU127 | US94...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C31H37NO4/c1-28(34,21-6-4-3-5-7-21)23-17-29-12-13-31(23,35-2)27-30(29)14-15-32(18-19-8-9-19)24(29)16-20-10-11-22(33)26(36-27)25(20)30/h3-7,10-11,19,23-24,27,33-34H,8-9,12-18H2,1-2H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50090769 (CHEMBL3581751) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1C)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C32H39NO4/c1-19-6-4-5-7-22(19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-8-9-20)24(30)16-21-10-11-23(34)26(37-28)25(21)31/h4-7,10-11,20,24,27-28,34-35H,8-9,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50090760 (CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19| Show InChI InChI=1S/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method				J Med Chem 58: 4242-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00130 BindingDB Entry DOI: 10.7270/Q2ST7RKD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073248 (CHEMBL119745 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...) Show SMILES Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1 Show InChI InChI=1S/C40H40N4O5/c1-28-14-8-9-20-33(28)38(46)43-36(25-30-17-6-3-7-18-30)37(45)26-32(24-29-15-4-2-5-16-29)42-39(47)34-21-10-11-22-35(34)44-40(48)49-27-31-19-12-13-23-41-31/h2-23,32,36-37,45H,24-27H2,1H3,(H,42,47)(H,43,46)(H,44,48)/t32-,36-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AIDS Drug Screening and Development Laboratory, SA Curated by ChEMBL					Assay Description Inhibitory activity against HIV protease				Bioorg Med Chem Lett 8: 3537-42 (1999) BindingDB Entry DOI: 10.7270/Q2HM57MB
					More data for this Ligand-Target Pair

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