Compile Data Set for Download or QSAR

Found 4154 hits with Last Name = 'abe' 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
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
Mu-type opioid receptor (GUINEA PIG)	BDBM50474150 (CHEMBL58362) Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.0871	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand				J Med Chem 45: 1949-56 (2002) Article DOI: 10.1021/jm010576e BindingDB Entry DOI: 10.7270/Q2WS8X0T
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491838 (CHEMBL2387185) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC(C)(C)c2ccccc2)c1=O Show InChI InChI=1S/C25H34N2O2/c1-4-5-17-27-22-16-12-7-6-9-13-19(22)18-21(24(27)29)23(28)26-25(2,3)20-14-10-8-11-15-20/h8,10-11,14-15,18H,4-7,9,12-13,16-17H2,1-3H3,(H,26,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM210070 (US9270353, 17) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491839 (CHEMBL2387183) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC2CCCCC2)c1=O Show InChI InChI=1S/C22H34N2O2/c1-2-3-15-24-20-14-10-5-4-7-11-17(20)16-19(22(24)26)21(25)23-18-12-8-6-9-13-18/h16,18H,2-15H2,1H3,(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES CCS(=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c1cc(NC(=O)c2cc3OC(F)(F)Oc3cn2)ccc1F |r,c:12| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50580217 (CHEMBL5093195) Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:28| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to BACE2 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Mus musculus (Mouse))	BDBM186927 (US9079895, 19s) Show SMILES C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc12 |r| Show InChI InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
University of Dundee US Patent					Assay Description The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.un...				US Patent US9079895 (2015) BindingDB Entry DOI: 10.7270/Q2D7996K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50580217 (CHEMBL5093195) Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:28| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to BACE1 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50579805 (CHEMBL5075689) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cc3OCCOc3cn2)ccc1F |r,c:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491833 (CHEMBL2387178) Show SMILES CC(C)CCn1c2CCCCCCc2cc(C(=O)NCc2ccccc2)c1=O Show InChI InChI=1S/C24H32N2O2/c1-18(2)14-15-26-22-13-9-4-3-8-12-20(22)16-21(24(26)28)23(27)25-17-19-10-6-5-7-11-19/h5-7,10-11,16,18H,3-4,8-9,12-15,17H2,1-2H3,(H,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50491838 (CHEMBL2387185) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC(C)(C)c2ccccc2)c1=O Show InChI InChI=1S/C25H34N2O2/c1-4-5-17-27-22-16-12-7-6-9-13-19(22)18-21(24(27)29)23(28)26-25(2,3)20-14-10-8-11-15-20/h8,10-11,14-15,18H,4-7,9,12-13,16-17H2,1-3H3,(H,26,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Alcohol dehydrogenase E/S chain (Equus caballus)	BDBM50368629 (CHEMBL2368671) Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11+,13-,14+,15-,16+,17+,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cornell University Curated by ChEMBL					Assay Description Inhibition of horse liver alcohol dehydrogenase enzyme by Non-competitive inhibition				J Med Chem 36: 1855-9 (1993) BindingDB Entry DOI: 10.7270/Q2X63NM4
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491842 (CHEMBL2387078) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NCc2ccccc2)c1=O Show InChI InChI=1S/C23H30N2O2/c1-2-3-15-25-21-14-10-5-4-9-13-19(21)16-20(23(25)27)22(26)24-17-18-11-7-6-8-12-18/h6-8,11-12,16H,2-5,9-10,13-15,17H2,1H3,(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491840 (CHEMBL2387186) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NCCc2ccccc2)c1=O Show InChI InChI=1S/C24H32N2O2/c1-2-3-17-26-22-14-10-5-4-9-13-20(22)18-21(24(26)28)23(27)25-16-15-19-11-7-6-8-12-19/h6-8,11-12,18H,2-5,9-10,13-17H2,1H3,(H,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501808 (CHEMBL4465534) Show SMILES C[C@@]1(N=C(N)SCC11CCS(=O)(=O)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Alcohol dehydrogenase 1A (Homo sapiens (Human))	BDBM50368954 (CHEMBL610377) Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Rochester Medical Center Curated by ChEMBL					Assay Description Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH)				J Med Chem 37: 392-9 (1994) BindingDB Entry DOI: 10.7270/Q2RN38H5
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM21281 ((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...) Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human CB2 receptor				Bioorg Med Chem Lett 17: 4030-4 (2007) Article DOI: 10.1016/j.bmcl.2007.04.093 BindingDB Entry DOI: 10.7270/Q2P55N60
					More data for this Ligand-Target Pair				3D Structure (crystal)
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50474150 (CHEMBL58362) Show SMILES [H][C@@]12C[C@]([H])(C(=C/OC)\C(=O)OC)[C@]([H])(CC)CN1CC[C@]21Nc2cccc(OC)c2C1=O Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor delta 1 using [3H]DPDPE as radioligand				J Med Chem 45: 1949-56 (2002) Article DOI: 10.1021/jm010576e BindingDB Entry DOI: 10.7270/Q2WS8X0T
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50000092 ((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...) Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand				J Med Chem 45: 1949-56 (2002) Article DOI: 10.1021/jm010576e BindingDB Entry DOI: 10.7270/Q2WS8X0T
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501810 (CHEMBL4443968) Show SMILES C[C@@]1(N=C(N)SCC11CCC(F)(F)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H23F4N5O2S/c1-20(21(11-34-19(27)31-20)4-6-22(25,26)7-5-21)14-8-13(2-3-15(14)24)30-18(32)16-9-29-17(10-28-16)33-12-23/h2-3,8-10H,4-7,11-12H2,1H3,(H2,27,31)(H,30,32)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Alcohol dehydrogenase 1A (Homo sapiens (Human))	BDBM50368954 (CHEMBL610377) Show SMILES NC(=O)c1cncc(c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Rochester Medical Center Curated by ChEMBL					Assay Description Inhibition constant against mammalian liver alcohol dehydrogenase (ADH)				J Med Chem 37: 392-9 (1994) BindingDB Entry DOI: 10.7270/Q2RN38H5
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491831 (CHEMBL2387182) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC(C)C)c1=O Show InChI InChI=1S/C19H30N2O2/c1-4-5-12-21-17-11-9-7-6-8-10-15(17)13-16(19(21)23)18(22)20-14(2)3/h13-14H,4-12H2,1-3H3,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2 (Homo sapiens (Human))	BDBM19264 ((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...) Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Codon Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II isoform); Range is 6-10 nM				J Med Chem 41: 618-22 (1998) Article DOI: 10.1021/jm970705k BindingDB Entry DOI: 10.7270/Q20C4WGZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 2 (MOUSE)	BDBM21281 ((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...) Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from mouse CB2 receptor				Bioorg Med Chem Lett 17: 4030-4 (2007) Article DOI: 10.1016/j.bmcl.2007.04.093 BindingDB Entry DOI: 10.7270/Q2P55N60
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501818 (CHEMBL4583340) Show SMILES C[C@@]1(N=C(N)SCC11CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O3S/c1-20(21(4-6-30-7-5-21)11-32-19(24)28-20)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)31-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM21281 ((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...) Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from mouse CB1 receptor				Bioorg Med Chem Lett 17: 4030-4 (2007) Article DOI: 10.1016/j.bmcl.2007.04.093 BindingDB Entry DOI: 10.7270/Q2P55N60
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50474152 (CHEBI:6956 | CHEMBL299031) Show SMILES [H][C@@]1(CC)CN2CCc3c([nH]c4cccc(OC)c34)[C@]2([H])C[C@]1([H])C(=C/OC)\C(=O)OC Show InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand				J Med Chem 45: 1949-56 (2002) Article DOI: 10.1021/jm010576e BindingDB Entry DOI: 10.7270/Q2WS8X0T
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50491841 (CHEMBL2387179) Show SMILES COCCn1c2CCCCCCc2cc(C(=O)NCc2ccccc2)c1=O Show InChI InChI=1S/C22H28N2O3/c1-27-14-13-24-20-12-8-3-2-7-11-18(20)15-19(22(24)26)21(25)23-16-17-9-5-4-6-10-17/h4-6,9-10,15H,2-3,7-8,11-14,16H2,1H3,(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50213617 ((Z)-methyl 2-(2-isopropylphenylimino)-5,5-dimethyl...) Show SMILES CSC(=S)N1CC(C)(C)CS\C1=N/c1ccccc1C(C)C Show InChI InChI=1S/C17H24N2S3/c1-12(2)13-8-6-7-9-14(13)18-15-19(16(20)21-5)10-17(3,4)11-22-15/h6-9,12H,10-11H2,1-5H3/b18-15-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human CB2 receptor				Bioorg Med Chem Lett 17: 4030-4 (2007) Article DOI: 10.1016/j.bmcl.2007.04.093 BindingDB Entry DOI: 10.7270/Q2P55N60
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (MOUSE)	BDBM50213617 ((Z)-methyl 2-(2-isopropylphenylimino)-5,5-dimethyl...) Show SMILES CSC(=S)N1CC(C)(C)CS\C1=N/c1ccccc1C(C)C Show InChI InChI=1S/C17H24N2S3/c1-12(2)13-8-6-7-9-14(13)18-15-19(16(20)21-5)10-17(3,4)11-22-15/h6-9,12H,10-11H2,1-5H3/b18-15-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from mouse CB2 receptor				Bioorg Med Chem Lett 17: 4030-4 (2007) Article DOI: 10.1016/j.bmcl.2007.04.093 BindingDB Entry DOI: 10.7270/Q2P55N60
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50491833 (CHEMBL2387178) Show SMILES CC(C)CCn1c2CCCCCCc2cc(C(=O)NCc2ccccc2)c1=O Show InChI InChI=1S/C24H32N2O2/c1-18(2)14-15-26-22-13-9-4-3-8-12-20(22)16-21(24(26)28)23(27)25-17-19-10-6-5-7-11-19/h5-7,10-11,16,18H,3-4,8-9,12-15,17H2,1-2H3,(H,25,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50579805 (CHEMBL5075689) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cc3OCCOc3cn2)ccc1F |r,c:4| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase 2 (Homo sapiens (Human))	BDBM19264 ((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...) Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmasset Inc. Curated by ChEMBL					Assay Description Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)				J Med Chem 45: 703-12 (2002) BindingDB Entry DOI: 10.7270/Q29S1RS4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase 2 (Homo sapiens (Human))	BDBM19264 ((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...) Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmasset Inc. Curated by ChEMBL					Assay Description Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)				J Med Chem 45: 703-12 (2002) BindingDB Entry DOI: 10.7270/Q29S1RS4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (GUINEA PIG)	BDBM50474151 (CHEMBL292521) Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12)C(=C/OC)\C(=O)OC Show InChI InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15+,18+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand				J Med Chem 45: 1949-56 (2002) Article DOI: 10.1021/jm010576e BindingDB Entry DOI: 10.7270/Q2WS8X0T
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50431426 (CHEMBL2348280) Show SMILES CCCCn1c(C)c(C)cc(NC(=O)c2cccc3ccccc23)c1=O Show InChI InChI=1S/C22H24N2O2/c1-4-5-13-24-16(3)15(2)14-20(22(24)26)23-21(25)19-12-8-10-17-9-6-7-11-18(17)19/h6-12,14H,4-5,13H2,1-3H3,(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells				Bioorg Med Chem 21: 2045-55 (2013) Article DOI: 10.1016/j.bmc.2013.01.006 BindingDB Entry DOI: 10.7270/Q2PG1T2V
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Mus musculus (Mouse))	BDBM50491839 (CHEMBL2387183) Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC2CCCCC2)c1=O Show InChI InChI=1S/C22H34N2O2/c1-2-3-15-24-20-14-10-5-4-7-11-17(20)16-19(22(24)26)21(25)23-18-12-8-6-9-13-18/h16,18H,2-15H2,1H3,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Displacement of [3H]-CP-55,940 from mouse brain CB1 receptor expressed in CHO cell membranes				Bioorg Med Chem 21: 3154-63 (2013) Article DOI: 10.1016/j.bmc.2013.03.030 BindingDB Entry DOI: 10.7270/Q22R3VKX
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50474153 (CHEMBL61630) Show SMILES [H][C@@]12C[C@@H]([C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(OC)c12)C(=C/OC)\C(=O)OC |t:15| Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand				J Med Chem 45: 1949-56 (2002) Article DOI: 10.1021/jm010576e BindingDB Entry DOI: 10.7270/Q2WS8X0T
					More data for this Ligand-Target Pair

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