Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'akhtar' and Initial = 'm'   

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
Sodium- and chloride-dependent GABA transporter 1 (Rattus norvegicus)	BDBM50591808 (CHEMBL5207397) Show SMILES OC(=O)[C@@H]1CCCN(CC\C=C\c2ccccc2-c2ccc(Cl)cc2Cl)C1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114269 BindingDB Entry DOI: 10.7270/Q2JM2FM0
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Rattus norvegicus)	BDBM50591807 (CHEMBL5178760) Show SMILES OC(=O)C1CCCN(CC\C=C\c2ccccc2-c2ccc(Cl)cc2Cl)C1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114269 BindingDB Entry DOI: 10.7270/Q2JM2FM0
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Rattus norvegicus)	BDBM50591806 (CHEMBL5205864) Show SMILES Cl.OC(=O)C1CCCN(CCO\N=C(/Cc2ccc(F)cc2)c2ccc(F)cc2)C1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114269 BindingDB Entry DOI: 10.7270/Q2JM2FM0
					More data for this Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1 (Rattus norvegicus)	BDBM50039251 ((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...) Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6] |r| Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114269 BindingDB Entry DOI: 10.7270/Q2JM2FM0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1 (Rattus norvegicus)	BDBM50591809 (CHEMBL5203365) Show SMILES OC(=O)[C@@H]1CCCN(C1)\C=C\C=C\c1ccccc1-c1ccccc1-c1ccccc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114269 BindingDB Entry DOI: 10.7270/Q2JM2FM0
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50445253 (CHEMBL1232500) Show SMILES CCN1C(Sc2ccc(O)cc12)=CC(C)=O |w:12.14| Show InChI InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50041419 (1,2,5,8-tetrahydroxy-9,10-anthracenedione | 1,2,5,...) Show SMILES Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O Show InChI InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H	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		5.85E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50434353 (CHEMBL2386747 | US9446044, 72) Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars		n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50228403 ((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...) Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1 Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1	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 MMDB PDB Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Monoglyceride lipase (Homo sapiens (Human))	BDBM50065646 (CHEMBL3087181) Show SMILES O=C(N1CCC(CC1)C(c1ccc2OCOc2c1)c1ccc2OCOc2c1)n1cncn1 Show InChI InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222244 (6-Iodo-N3-(3-nitrobenzylidene)-2-phenyl-N4-(thiazo...) Show SMILES [O-][N+](=O)c1cccc(\C=N\N2C(Nc3nccs3)c3cc(I)ccc3N=C2c2ccccc2)c1 |c:27| Show InChI InChI=1S/C24H17IN6O2S/c25-18-9-10-21-20(14-18)23(29-24-26-11-12-34-24)30(22(28-21)17-6-2-1-3-7-17)27-15-16-5-4-8-19(13-16)31(32)33/h1-15,23H,(H,26,29)/b27-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50242634 (5-((biphenyl-4-yl)methyl)-N,N-dimethyl-2H-tetrazol...) Show SMILES CN(C)C(=O)n1nnc(Cc2ccc(cc2)-c2ccccc2)n1 Show InChI InChI=1S/C17H17N5O/c1-21(2)17(23)22-19-16(18-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MAGL (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222254 (6-Iodo-N4-(4-methylthiazol-2-yl)-N3-(3-nitrobenzyl...) Show SMILES Cc1csc(NC2N(\N=C\c3cccc(c3)[N+]([O-])=O)C(=Nc3ccc(I)cc23)c2ccccc2)n1 |c:20| Show InChI InChI=1S/C25H19IN6O2S/c1-16-15-35-25(28-16)30-24-21-13-19(26)10-11-22(21)29-23(18-7-3-2-4-8-18)31(24)27-14-17-6-5-9-20(12-17)32(33)34/h2-15,24H,1H3,(H,28,30)/b27-14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.22	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222239 (N3-(3-Nitrobenzylidene)-2-phenyl-N4-(thiazol-2-yl)...) Show SMILES [O-][N+](=O)c1cccc(\C=N\N2C(Nc3nccs3)c3ccccc3N=C2c2ccccc2)c1 |c:26| Show InChI InChI=1S/C24H18N6O2S/c31-30(32)19-10-6-7-17(15-19)16-26-29-22(18-8-2-1-3-9-18)27-21-12-5-4-11-20(21)23(29)28-24-25-13-14-33-24/h1-16,23H,(H,25,28)/b26-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.33	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222245 (6-Iodo-N3-(4-methoxybenzylidene)-2-phenyl-N4-(thia...) Show SMILES COc1ccc(\C=N\N2C(Nc3nccs3)c3cc(I)ccc3N=C2c2ccccc2)cc1 |c:25| Show InChI InChI=1S/C25H20IN5OS/c1-32-20-10-7-17(8-11-20)16-28-31-23(18-5-3-2-4-6-18)29-22-12-9-19(26)15-21(22)24(31)30-25-27-13-14-33-25/h2-16,24H,1H3,(H,27,30)/b28-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.62	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222255 (6-Iodo-N3-(4-methoxybenzylidene)-N4-(4-methylthiaz...) Show SMILES COc1ccc(\C=N\N2C(Nc3nc(C)cs3)c3cc(I)ccc3N=C2c2ccccc2)cc1 |c:26| Show InChI InChI=1S/C26H22IN5OS/c1-17-16-34-26(29-17)31-25-22-14-20(27)10-13-23(22)30-24(19-6-4-3-5-7-19)32(25)28-15-18-8-11-21(33-2)12-9-18/h3-16,25H,1-2H3,(H,29,31)/b28-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.82	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222249 (N4-(4-Methylthiazol-2-yl)-N3-(3-nitrobenzylidene)-...) Show SMILES Cc1csc(NC2N(\N=C\c3cccc(c3)[N+]([O-])=O)C(=Nc3ccccc23)c2ccccc2)n1 |c:20| Show InChI InChI=1S/C25H20N6O2S/c1-17-16-34-25(27-17)29-24-21-12-5-6-13-22(21)28-23(19-9-3-2-4-10-19)30(24)26-15-18-8-7-11-20(14-18)31(32)33/h2-16,24H,1H3,(H,27,29)/b26-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.19	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222250 (N3-(4-methoxybenzylidene)-N4-(4-methylthiazol-2-yl...) Show SMILES COc1ccc(\C=N\N2C(Nc3nc(C)cs3)c3ccccc3N=C2c2ccccc2)cc1 |c:25| Show InChI InChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-22-10-6-7-11-23(22)29-24(20-8-4-3-5-9-20)31(25)27-16-19-12-14-21(32-2)15-13-19/h3-17,25H,1-2H3,(H,28,30)/b27-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.42	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222240 (N3-(4-Methoxybenzylidene)-2-phenyl-N4-(thiazol-2-y...) Show SMILES COc1ccc(\C=N\N2C(Nc3nccs3)c3ccccc3N=C2c2ccccc2)cc1 |c:24| Show InChI InChI=1S/C25H21N5OS/c1-31-20-13-11-18(12-14-20)17-27-30-23(19-7-3-2-4-8-19)28-22-10-6-5-9-21(22)24(30)29-25-26-15-16-32-25/h2-17,24H,1H3,(H,26,29)/b27-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.82	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222247 (6-Iodo-N3-(2-methoxybenzylidene)-2-phenyl-N4-(thia...) Show SMILES COc1ccccc1\C=N\N1C(Nc2nccs2)c2cc(I)ccc2N=C1c1ccccc1 |c:28| Show InChI InChI=1S/C25H20IN5OS/c1-32-22-10-6-5-9-18(22)16-28-31-23(17-7-3-2-4-8-17)29-21-12-11-19(26)15-20(21)24(31)30-25-27-13-14-33-25/h2-16,24H,1H3,(H,27,30)/b28-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.48	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222257 (6-Iodo-N3-(2-methoxybenzylidene)-N4-(4-methylthiaz...) Show SMILES COc1ccccc1\C=N\N1C(Nc2nc(C)cs2)c2cc(I)ccc2N=C1c1ccccc1 |c:29| Show InChI InChI=1S/C26H22IN5OS/c1-17-16-34-26(29-17)31-25-21-14-20(27)12-13-22(21)30-24(18-8-4-3-5-9-18)32(25)28-15-19-10-6-7-11-23(19)33-2/h3-16,25H,1-2H3,(H,29,31)/b28-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.98	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222252 (N3-(2-methoxybenzylidene)-N4-(4-methylthiazol-2-yl...) Show SMILES COc1ccccc1\C=N\N1C(Nc2nc(C)cs2)c2ccccc2N=C1c1ccccc1 |c:28| Show InChI InChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-21-13-7-8-14-22(21)29-24(19-10-4-3-5-11-19)31(25)27-16-20-12-6-9-15-23(20)32-2/h3-17,25H,1-2H3,(H,28,30)/b27-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.21	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM179929 (US9133148, 1a) Show SMILES OC(C1CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)(c1ccc2OCOc2c1)c1ccc2OCOc2c1 Show InChI InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL transfected in human HEK293T cells assessed as reduction in ABPP binding by competitive binding assay				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM60622 (BDBM50300355 | US11753371, Compound JZL-184 | US91...) Show SMILES OC(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+]([O-])=O)(c1ccc2OCOc2c1)c1ccc2OCOc2c1 Show InChI InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MAGL (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563791 (CHEMBL4778803) Show SMILES Fc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1Cl Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222242 (N3-(2-Methoxybenzylidene)-2-phenyl-N4-(thiazol-2-y...) Show SMILES COc1ccccc1\C=N\N1C(Nc2nccs2)c2ccccc2N=C1c1ccccc1 |c:27| Show InChI InChI=1S/C25H21N5OS/c1-31-22-14-8-5-11-19(22)17-27-30-23(18-9-3-2-4-10-18)28-21-13-7-6-12-20(21)24(30)29-25-26-15-16-32-25/h2-17,24H,1H3,(H,26,29)/b27-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.51	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222256 (N3-(4-(Dimethylamino)-benzylidene)-6-iodo-N4-(4-me...) Show SMILES CN(C)c1ccc(\C=N\N2C(Nc3nc(C)cs3)c3cc(I)ccc3N=C2c2ccccc2)cc1 |c:27| Show InChI InChI=1S/C27H25IN6S/c1-18-17-35-27(30-18)32-26-23-15-21(28)11-14-24(23)31-25(20-7-5-4-6-8-20)34(26)29-16-19-9-12-22(13-10-19)33(2)3/h4-17,26H,1-3H3,(H,30,32)/b29-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.53	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222251 (N3-(4-(Dimethylamino)-benzylidene)-N4-(4-methylthi...) Show SMILES CN(C)c1ccc(\C=N\N2C(Nc3nc(C)cs3)c3ccccc3N=C2c2ccccc2)cc1 |c:26| Show InChI InChI=1S/C27H26N6S/c1-19-18-34-27(29-19)31-26-23-11-7-8-12-24(23)30-25(21-9-5-4-6-10-21)33(26)28-17-20-13-15-22(16-14-20)32(2)3/h4-18,26H,1-3H3,(H,29,31)/b28-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.72	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222253 (N3-Benzylidene-6-iodo-N4-(4-methylthiazol-2-yl)-2-...) Show SMILES Cc1csc(NC2N(\N=C\c3ccccc3)C(=Nc3ccc(I)cc23)c2ccccc2)n1 |c:17| Show InChI InChI=1S/C25H20IN5S/c1-17-16-32-25(28-17)30-24-21-14-20(26)12-13-22(21)29-23(19-10-6-3-7-11-19)31(24)27-15-18-8-4-2-5-9-18/h2-16,24H,1H3,(H,28,30)/b27-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.24	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222246 (N3-{4-(Dimethylamino)-benzylidene}-6-iodo-2-phenyl...) Show SMILES CN(C)c1ccc(\C=N\N2C(Nc3nccs3)c3cc(I)ccc3N=C2c2ccccc2)cc1 |c:26| Show InChI InChI=1S/C26H23IN6S/c1-32(2)21-11-8-18(9-12-21)17-29-33-24(19-6-4-3-5-7-19)30-23-13-10-20(27)16-22(23)25(33)31-26-28-14-15-34-26/h3-17,25H,1-2H3,(H,28,31)/b29-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.83	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50466848 (CHEMBL4283751) Show SMILES N=C1NC(=O)\C(S1)=C\c1ccc2OCCc2c1 Show InChI InChI=1S/C12H10N2O2S/c13-12-14-11(15)10(17-12)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H2,13,14,15)/b10-6-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563794 (CHEMBL4793668) Show SMILES Fc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563792 (CHEMBL4788586) Show SMILES Clc1cccc(Cl)c1NCC(=O)Nc1ccc(cc1)-c1nc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222248 (N3-Benzylidene-N4-(4-methylthiazol-2-yl)-2-phenylq...) Show SMILES Cc1csc(NC2N(\N=C\c3ccccc3)C(=Nc3ccccc23)c2ccccc2)n1 |c:17| Show InChI InChI=1S/C25H21N5S/c1-18-17-31-25(27-18)29-24-21-14-8-9-15-22(21)28-23(20-12-6-3-7-13-20)30(24)26-16-19-10-4-2-5-11-19/h2-17,24H,1H3,(H,27,29)/b26-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.17	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222241 (N3-(4-(Dimethylamino)-benzylidene)-2-phenyl-N4-(th...) Show SMILES CN(C)c1ccc(\C=N\N2C(Nc3nccs3)c3ccccc3N=C2c2ccccc2)cc1 |c:25| Show InChI InChI=1S/C26H24N6S/c1-31(2)21-14-12-19(13-15-21)18-28-32-24(20-8-4-3-5-9-20)29-23-11-7-6-10-22(23)25(32)30-26-27-16-17-33-26/h3-18,25H,1-2H3,(H,27,30)/b28-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.64	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563793 (CHEMBL4793997) Show SMILES Clc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563790 (CHEMBL4780294) Show SMILES Brc1ccc(NCC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Hamdard University Curated by ChEMBL					Assay Description Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA metho...				Eur J Med Chem 126: 853-869 (2017) Article DOI: 10.1016/j.ejmech.2016.12.014 BindingDB Entry DOI: 10.7270/Q2CR5WKW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222243 (N3-Benzylidene-6-iodo-2-phenyl-N4-(thiazol-2-yl)-q...) Show SMILES Ic1ccc2N=C(N(\N=C\c3ccccc3)C(Nc3nccs3)c2c1)c1ccccc1 |c:5| Show InChI InChI=1S/C24H18IN5S/c25-19-11-12-21-20(15-19)23(29-24-26-13-14-31-24)30(27-16-17-7-3-1-4-8-17)22(28-21)18-9-5-2-6-10-18/h1-16,23H,(H,26,29)/b27-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12.3	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM222238 (N3-Benzylidene-2-phenyl-N4-(thiazol-2-yl)-quinazol...) Show SMILES N(C1N(\N=C\c2ccccc2)C(=Nc2ccccc12)c1ccccc1)c1nccs1 |c:12| Show InChI InChI=1S/C24H19N5S/c1-3-9-18(10-4-1)17-26-29-22(19-11-5-2-6-12-19)27-21-14-8-7-13-20(21)23(29)28-24-25-15-16-30-24/h1-17,23H,(H,25,28)/b26-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13.7	n/a	n/a	n/a	n/a	n/a	n/a
Jamia Hamdard (Hamdard University)					Assay Description The synthetic title compounds 7 (a-j) and 8 (a-j) were screened for in vitro DPP-4 inhibition using DPP-4 activity assay kit (Krishgen BioSystems). D...				Bioorg Chem 71: 181-191 (2017) Article DOI: 10.1016/j.bioorg.2017.02.004 BindingDB Entry DOI: 10.7270/Q2PR7TTR
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563801 (CHEMBL4779678) Show SMILES Cc1cc(C)n(CC(=O)Nc2ccc(cc2)-c2nc3ccccc3s2)n1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563802 (CHEMBL4793265) Show SMILES O=C(Cn1cncn1)Nc1ccc(cc1)-c1nc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50081174 (CHEMBL3421968) Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1cn(C)c2cnccc12)N1CCN(C)CC1 Show InChI InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Presenilin-1 (Homo sapiens)	CHEMBL5283881 Show SMILES Show InChI	MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Homo sapiens (Human))	BDBM50081174 (CHEMBL3421968) Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1cn(C)c2cnccc12)N1CCN(C)CC1 Show InChI InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Homo sapiens (Human))	BDBM50162287 ((Rebeccamycin)1,11-dichloro-12-(3,4-dihydroxy-6-hy...) Show SMILES CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12 |r| Show InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50414921 (CHEMBL570812) Show SMILES COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1 Show InChI InChI=1S/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MAGL (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50563803 (CHEMBL4797565) Show SMILES O=C(Cn1ccnc1)Nc1ccc(cc1)-c1nc2ccccc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human MAGL using 4-Nitrophenylacetate as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.038 BindingDB Entry DOI: 10.7270/Q28056BZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Hamdard University Curated by ChEMBL					Assay Description Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method				Eur J Med Chem 126: 853-869 (2017) Article DOI: 10.1016/j.ejmech.2016.12.014 BindingDB Entry DOI: 10.7270/Q2CR5WKW
					More data for this Ligand-Target Pair

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