Compile Data Set for Download or QSAR

Found 810 hits with Last Name = 'yao' and Initial = 'z'   

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
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50301021 ((+)-dihydrotetrabenzaine | CHEMBL576222 | US110532...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50048891 ((3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	4.47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50017701 (3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-...) Show SMILES COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	7.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342820 ((2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	13.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342822 ((2R,3S,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	71.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342824 ((2S,3S,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	593	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342825 ((2R,3R,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342821 ((2R,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@H](O)C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.46E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342823 ((2S,3R,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.63E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342819 ((2S,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@@H](O)C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.37E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50131098 (2-(4-{2-((S)-1-(S)-Carbamoyl-3-methyl-butylcarbamo...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O Show InChI InChI=1S/C38H42N4O12/c1-20(2)17-29(33(39)45)40-35(47)30(18-21-11-13-22(14-12-21)54-32(36(48)49)37(50)51)41-34(46)28(15-16-31(43)44)42-38(52)53-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,20,27-30,32H,15-19H2,1-2H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,52)(H,43,44)(H,48,49)(H,50,51)/t28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory potency against human Protein-tyrosine phosphatase 1B expressed in E. coli BL21 (DE3) cells				Bioorg Med Chem Lett 13: 2577-81 (2003) BindingDB Entry DOI: 10.7270/Q2QC02VZ
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342818 ((3S,11BS)-TETRABENAZINE | CHEMBL519344) Show SMILES COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC |r| Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.64E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting				Eur J Med Chem 46: 1841-8 (2011) Article DOI: 10.1016/j.ejmech.2011.02.046 BindingDB Entry DOI: 10.7270/Q2251JHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50578549 (CHEMBL4876454) Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(NC(=O)CCCCCCC(=O)NO)no1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HDAC6 (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113526 BindingDB Entry DOI: 10.7270/Q2D79G8J
					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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay				ACS Med Chem Lett 7: 498-501 (2016) Article DOI: 10.1021/acsmedchemlett.6b00027 BindingDB Entry DOI: 10.7270/Q2CN75SM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM50046798 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r| Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory concentration against monkey plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50464633 (CHEMBL4285830 | US11091476, Example 13) Show SMILES CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)C3CCNCC3)ncc2F)C11CCCC1 |t:1| Show InChI InChI=1S/C27H28F2N6/c1-16-27(8-2-3-9-27)20-12-19(13-21(28)25(20)33-16)24-22(29)15-32-26(35-24)34-23-5-4-18(14-31-23)17-6-10-30-11-7-17/h4-5,12-15,17,30H,2-3,6-11H2,1H3,(H,31,32,34,35)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Normal University Curated by ChEMBL					Assay Description Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay				Eur J Med Chem 144: 1-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.003 BindingDB Entry DOI: 10.7270/Q28C9ZX0
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50578549 (CHEMBL4876454) Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(NC(=O)CCCCCCC(=O)NO)no1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HDAC3 (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113526 BindingDB Entry DOI: 10.7270/Q2D79G8J
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM119782 (US8691832, 1) Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:11| Show InChI InChI=1S/C26H29N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-10,18H,7-8,11-16,27H2,1-2H3/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...				Bioorg Med Chem 24: 5534-5545 (2016) Article DOI: 10.1016/j.bmc.2016.09.007 BindingDB Entry DOI: 10.7270/Q2GX4G2G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50464632 (CHEMBL4279832 | US11091476, Example 30) Show SMILES CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)C3CCN(CCO)CC3)ncc2F)C11CCCC1 |t:1| Show InChI InChI=1S/C29H32F2N6O/c1-18-29(8-2-3-9-29)22-14-21(15-23(30)27(22)34-18)26-24(31)17-33-28(36-26)35-25-5-4-20(16-32-25)19-6-10-37(11-7-19)12-13-38/h4-5,14-17,19,38H,2-3,6-13H2,1H3,(H,32,33,35,36)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Normal University Curated by ChEMBL					Assay Description Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay				Eur J Med Chem 144: 1-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.003 BindingDB Entry DOI: 10.7270/Q28C9ZX0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046799 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1 Show InChI InChI=1S/C37H54N6O5S/c1-26(2)19-33(44)35(46)31(21-28-13-8-5-9-14-28)40-37(48)32(23-30-24-49-25-38-30)41-36(47)29(20-27-11-6-4-7-12-27)22-34(45)42(3)17-18-43-16-10-15-39-43/h4,6-7,10-12,15-16,24-26,28-29,31-33,35,44,46H,5,8-9,13-14,17-23H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.720	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046794 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1 Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory concentration against monkey plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046802 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C Show InChI InChI=1S/C38H61N5O8/c1-27(2)19-34(44)36(46)32(21-29-13-9-6-10-14-29)41-38(48)33(23-31-24-39-25-40-31)42-37(47)30(20-28-11-7-5-8-12-28)22-35(45)43(3)15-16-50-26-51-18-17-49-4/h5,7-8,11-12,24-25,27,29-30,32-34,36,44,46H,6,9-10,13-23,26H2,1-4H3,(H,39,40)(H,41,48)(H,42,47)/t30-,32+,33+,34+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046796 ((S)-N-[(S)-1-((1S,2R,3S)-1-Cyclohexylmethyl-2,3-di...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C Show InChI InChI=1S/C34H53N3O6S2/c1-23(2)16-30(38)31(39)28(18-25-14-10-7-11-15-25)36-33(41)29(19-27-20-44-22-35-27)37-32(40)26(17-24-12-8-6-9-13-24)21-45(42,43)34(3,4)5/h6,8-9,12-13,20,22-23,25-26,28-31,38-39H,7,10-11,14-19,21H2,1-5H3,(H,36,41)(H,37,40)/t26-,28+,29+,30+,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.870	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50464606 (CHEMBL4277900 | US11091476, Example 17) Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:25| Show InChI InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Normal University Curated by ChEMBL					Assay Description Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay				Eur J Med Chem 144: 1-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.003 BindingDB Entry DOI: 10.7270/Q28C9ZX0
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50464630 (CHEMBL4281514 | US11091476, Example 18) Show SMILES CCC1(C)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |c:5| Show InChI InChI=1S/C26H29F2N7/c1-5-26(3)16(2)31-24-19(26)12-17(13-20(24)27)23-21(28)15-30-25(33-23)32-22-7-6-18(14-29-22)35-10-8-34(4)9-11-35/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,30,32,33)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Normal University Curated by ChEMBL					Assay Description Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay				Eur J Med Chem 144: 1-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.003 BindingDB Entry DOI: 10.7270/Q28C9ZX0
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 8 (Homo sapiens (Human))	BDBM50243294 (CHEMBL4094513) Show SMILES CN(CCN)Cc1ccccc1Sc1ccccc1Cl Show InChI InChI=1S/C16H19ClN2S/c1-19(11-10-18)12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9H,10-12,18H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang Sci-Tech University Curated by ChEMBL					Assay Description Inhibition of PRMT8 (unknown origin) incubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLisa method				J Med Chem 60: 8888-8905 (2017) Article DOI: 10.1021/acs.jmedchem.7b01134 BindingDB Entry DOI: 10.7270/Q27D2XHK
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 1 (Rattus norvegicus)	BDBM50243294 (CHEMBL4094513) Show SMILES CN(CCN)Cc1ccccc1Sc1ccccc1Cl Show InChI InChI=1S/C16H19ClN2S/c1-19(11-10-18)12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9H,10-12,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang Sci-Tech University Curated by ChEMBL					Assay Description Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) incubated for 15 mins followed by substrate addition ...				J Med Chem 60: 8888-8905 (2017) Article DOI: 10.1021/acs.jmedchem.7b01134 BindingDB Entry DOI: 10.7270/Q27D2XHK
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046798 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r| Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046798 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r| Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 6 (Homo sapiens (Human))	BDBM50243294 (CHEMBL4094513) Show SMILES CN(CCN)Cc1ccccc1Sc1ccccc1Cl Show InChI InChI=1S/C16H19ClN2S/c1-19(11-10-18)12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9H,10-12,18H2,1H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang Sci-Tech University Curated by ChEMBL					Assay Description Inhibition of PRMT6 (unknown origin) incubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLisa method				J Med Chem 60: 8888-8905 (2017) Article DOI: 10.1021/acs.jmedchem.7b01134 BindingDB Entry DOI: 10.7270/Q27D2XHK
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM119786 (US8691832, 5) Show SMILES CC#CCn1c(nc2N3CCCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:12| Show InChI InChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...				Bioorg Med Chem 24: 5534-5545 (2016) Article DOI: 10.1016/j.bmc.2016.09.007 BindingDB Entry DOI: 10.7270/Q2GX4G2G
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50011228 ((R)-2-Benzyl-N-[(S)-1-[(1S,2R)-1-cyclohexylmethyl-...) Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 Show InChI InChI=1S/C35H50N6O7/c1-2-40-22-30(48-35(40)46)32(43)28(18-25-11-7-4-8-12-25)38-34(45)29(20-27-21-36-23-37-27)39-33(44)26(17-24-9-5-3-6-10-24)19-31(42)41-13-15-47-16-14-41/h3,5-6,9-10,21,23,25-26,28-30,32,43H,2,4,7-8,11-20,22H2,1H3,(H,36,37)(H,38,45)(H,39,44)/t26-,28+,29+,30+,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human plasma renin at pH 7.4				J Med Chem 36: 449-59 (1993) BindingDB Entry DOI: 10.7270/Q20K27M6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046801 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1ccnc1)Cc1ccccc1 Show InChI InChI=1S/C37H54N6O5S/c1-26(2)18-33(44)35(46)31(20-28-12-8-5-9-13-28)40-37(48)32(22-30-23-49-25-39-30)41-36(47)29(19-27-10-6-4-7-11-27)21-34(45)42(3)16-17-43-15-14-38-24-43/h4,6-7,10-11,14-15,23-26,28-29,31-33,35,44,46H,5,8-9,12-13,16-22H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046808 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1 Show InChI InChI=1S/C39H56N6O5/c1-28(2)23-35(46)37(48)33(25-30-15-8-5-9-16-30)42-39(50)34(27-45-21-12-20-41-45)43-38(49)31(24-29-13-6-4-7-14-29)26-36(47)44(3)22-18-32-17-10-11-19-40-32/h4,6-7,10-14,17,19-21,28,30-31,33-35,37,46,48H,5,8-9,15-16,18,22-27H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046806 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C Show InChI InChI=1S/C38H60N4O8S/c1-27(2)19-34(43)36(45)32(21-29-13-9-6-10-14-29)40-38(47)33(23-31-24-51-25-39-31)41-37(46)30(20-28-11-7-5-8-12-28)22-35(44)42(3)15-16-49-26-50-18-17-48-4/h5,7-8,11-12,24-25,27,29-30,32-34,36,43,45H,6,9-10,13-23,26H2,1-4H3,(H,40,47)(H,41,46)/t30-,32+,33+,34+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022647 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 Show InChI InChI=1S/C35H53N5O6/c1-24(2)17-31(41)33(43)29(19-26-11-7-4-8-12-26)38-35(45)30(21-28-22-36-23-37-28)39-34(44)27(18-25-9-5-3-6-10-25)20-32(42)40-13-15-46-16-14-40/h3,5-6,9-10,22-24,26-27,29-31,33,41,43H,4,7-8,11-21H2,1-2H3,(H,36,37)(H,38,45)(H,39,44)/t27-,29+,30+,31+,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human plasma renin at pH 7.4				J Med Chem 36: 449-59 (1993) BindingDB Entry DOI: 10.7270/Q20K27M6
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM119788 (US8691832, 7) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2-[#7]-3-[#6]-[#6]-[#7]=[#6]-3-[#7](-[#6]-c3nc(-[#6])c4ccccc4n3)-[#6](=O)-c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1 |r,c:12| Show InChI InChI=1S/C27H33N9O/c1-17(2)10-13-34-23-24(32-27(34)33-12-6-7-19(28)15-33)35-14-11-29-26(35)36(25(23)37)16-22-30-18(3)20-8-4-5-9-21(20)31-22/h4-5,8-10,19H,6-7,11-16,28H2,1-3H3/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...				Bioorg Med Chem 24: 5534-5545 (2016) Article DOI: 10.1016/j.bmc.2016.09.007 BindingDB Entry DOI: 10.7270/Q2GX4G2G
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM60417 (US9051329, Example 1) Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O |r| Show InChI InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay				ACS Med Chem Lett 7: 498-501 (2016) Article DOI: 10.1021/acsmedchemlett.6b00027 BindingDB Entry DOI: 10.7270/Q2CN75SM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM50580530 (CHEMBL5092744) Show SMILES OC[C@@H](NCc1cc(Cl)c(OCc2cccc(c2Br)-c2ccccc2)cc1OCc1ccc2nonc2c1)C(O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00392 BindingDB Entry DOI: 10.7270/Q2XP78S5
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046805 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCc1ccccn1 Show InChI InChI=1S/C38H55N5O6S2/c1-27(2)20-35(44)36(45)33(22-29-14-8-5-9-15-29)41-38(47)34(23-32-24-50-26-40-32)42-37(46)30(21-28-12-6-4-7-13-28)25-51(48,49)43(3)19-17-31-16-10-11-18-39-31/h4,6-7,10-13,16,18,24,26-27,29-30,33-36,44-45H,5,8-9,14-15,17,19-23,25H2,1-3H3,(H,41,47)(H,42,46)/t30-,33+,34+,35+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50464615 (CHEMBL4289350 | US11091476, Example 3) Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc4c(N=C(C)C44CCCC4)c(F)c3)nc2)CC1 |t:24| Show InChI InChI=1S/C29H33F2N7/c1-3-37-10-12-38(13-11-37)18-20-6-7-25(32-16-20)35-28-33-17-24(31)26(36-28)21-14-22-27(23(30)15-21)34-19(2)29(22)8-4-5-9-29/h6-7,14-17H,3-5,8-13,18H2,1-2H3,(H,32,33,35,36)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Normal University Curated by ChEMBL					Assay Description Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay				Eur J Med Chem 144: 1-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.003 BindingDB Entry DOI: 10.7270/Q28C9ZX0
					More data for this Ligand-Target Pair
Growth factor receptor-bound protein 2 (Homo sapiens (Human))	BDBM50085869 (CHEMBL367037 | N-[1-(1-{2-Carbamoyl-1-[3-(5-methyl...) Show SMILES Cc1ccc2n(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(CCCCC3)NC(=O)[C@H](Cc3ccc(CP(O)(O)=O)cc3)NC(=O)C(O)=O)ccc2c1 Show InChI InChI=1S/C35H45N6O10P/c1-22-6-11-28-25(18-22)12-17-41(28)16-5-15-37-30(43)27(20-29(36)42)39-34(48)35(13-3-2-4-14-35)40-31(44)26(38-32(45)33(46)47)19-23-7-9-24(10-8-23)21-52(49,50)51/h6-12,17-18,26-27H,2-5,13-16,19-21H2,1H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,48)(H,40,44)(H,46,47)(H2,49,50,51)/t26-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method				J Med Chem 43: 911-20 (2000) BindingDB Entry DOI: 10.7270/Q2WD3ZRD
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50578544 (CHEMBL4866683) Show SMILES ONC(=O)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3cccnc3)C2=O)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further inc...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113526 BindingDB Entry DOI: 10.7270/Q2D79G8J
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM50580548 (CHEMBL5081629) Show SMILES OC[C@H](NCc1cc(Cl)c(OCc2cccc(c2Br)-c2ccccc2)cc1OCc1ccc2nonc2c1)C(O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00392 BindingDB Entry DOI: 10.7270/Q2XP78S5
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046794 (2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1 Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory concentration against human plasma renin at pH 7.4				J Med Chem 36: 460-7 (1993) BindingDB Entry DOI: 10.7270/Q2VT1R5C
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046785 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1 Show InChI InChI=1S/C36H56N6O5/c1-25(2)20-32(43)34(45)30(22-27-12-8-5-9-13-27)38-36(47)31(24-29-14-15-37-40-29)39-35(46)28(21-26-10-6-4-7-11-26)23-33(44)42-18-16-41(3)17-19-42/h4,6-7,10-11,14-15,25,27-28,30-32,34,43,45H,5,8-9,12-13,16-24H2,1-3H3,(H,37,40)(H,38,47)(H,39,46)/t28-,30+,31+,32+,34-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.4	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human plasma renin at pH 7.4				J Med Chem 36: 449-59 (1993) BindingDB Entry DOI: 10.7270/Q20K27M6
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM50464606 (CHEMBL4277900 | US11091476, Example 17) Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:25| Show InChI InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Normal University Curated by ChEMBL					Assay Description Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay				Eur J Med Chem 144: 1-28 (2018) Article DOI: 10.1016/j.ejmech.2017.12.003 BindingDB Entry DOI: 10.7270/Q28C9ZX0
					More data for this Ligand-Target Pair
Microtubule-associated proteins 1A/1B light chain 3B (Human)	BDBM500022 (US11021457, Compound 26) Show SMILES CCOC(=O)C1C(CC(=O)\C(=C/Nc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)C1=O)c1cccc2[nH]ccc12 |w:12.11| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<3	n/a	n/a	n/a	n/a	n/a	n/a
WIGEN BIOMEDICINE TECHNOLOGY (SHANGHAI) CO., LTD. US Patent					Assay Description By constructing a prokaryotic expression system, the LC3B protein was successfully expressed and purified, and a preliminary screening and verificati...				US Patent US11021457 (2021) BindingDB Entry DOI: 10.7270/Q25H7KCZ
					More data for this Ligand-Target Pair
Microtubule-associated proteins 1A/1B light chain 3B (Human)	BDBM500145 (US11021457, Compound 157) Show SMILES Brc1ccccc1C1CC(=O)C(=CNCCN2CCN(CC(=O)Nc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)C(=O)C1 |(8.67,-3.21,;8.67,-4.75,;10,-5.52,;10,-7.06,;8.67,-7.83,;7.34,-7.06,;7.34,-5.52,;6,-4.75,;4.67,-5.52,;3.33,-4.75,;2,-5.52,;3.33,-3.21,;2,-2.44,;.67,-3.21,;-.67,-2.44,;-2,-3.21,;-3.33,-2.44,;-4.67,-3.21,;-6,-2.44,;-6,-.9,;-7.34,-.13,;-7.34,1.41,;-6,2.18,;-8.67,2.18,;-8.67,3.72,;-10,4.49,;-10,6.03,;-8.67,6.8,;-7.34,6.03,;-5.87,6.5,;-5.1,7.83,;-4.97,5.26,;-3.43,5.26,;-2.66,6.59,;-1.12,6.59,;-.35,5.26,;1.19,5.26,;-1.12,3.92,;-2.66,3.92,;-3.43,2.59,;-5.87,4.01,;-5.1,2.68,;-7.34,4.49,;-4.67,-.13,;-3.33,-.9,;4.67,-2.44,;4.67,-.9,;6,-3.21,)| Show InChI InChI=1S/C34H35BrN6O7/c35-24-6-2-1-4-21(24)20-16-27(42)23(28(43)17-20)18-36-10-11-39-12-14-40(15-13-39)19-30(45)37-25-7-3-5-22-31(25)34(48)41(33(22)47)26-8-9-29(44)38-32(26)46/h1-7,18,20,26,36H,8-17,19H2,(H,37,45)(H,38,44,46)/b23-18-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<3	n/a	n/a	n/a	n/a	n/a	n/a
WIGEN BIOMEDICINE TECHNOLOGY (SHANGHAI) CO., LTD. US Patent					Assay Description By constructing a prokaryotic expression system, the LC3B protein was successfully expressed and purified, and a preliminary screening and verificati...				US Patent US11021457 (2021) BindingDB Entry DOI: 10.7270/Q25H7KCZ
					More data for this Ligand-Target Pair
Microtubule-associated proteins 1A/1B light chain 3B (Human)	BDBM500144 (US11021457, Compound 156) Show SMILES CC(=O)Nc1ccccc1C1CC(=O)C(=CNc2cccc3C(=O)N(Cc23)C2CCC(=O)NC2=O)C(=O)C1 |(2.4,-4.8,;1.07,-5.57,;1.07,-7.11,;-.26,-4.8,;-1.6,-5.57,;-1.6,-7.11,;-2.93,-7.88,;-4.26,-7.11,;-4.26,-5.57,;-2.93,-4.8,;-2.93,-3.26,;-4.26,-2.49,;-4.26,-.95,;-5.6,-.18,;-2.93,-.18,;-2.93,1.36,;-4.26,2.13,;-4.26,3.67,;-5.6,4.44,;-5.6,5.98,;-4.26,6.75,;-2.93,5.98,;-1.47,6.46,;-.7,7.79,;-.56,5.21,;-1.47,3.97,;-2.93,4.44,;.98,5.21,;1.75,3.88,;3.29,3.88,;4.06,5.21,;5.6,5.21,;3.29,6.54,;1.75,6.54,;.98,7.88,;-1.6,-.95,;-.26,-.18,;-1.6,-2.49,)| Show InChI InChI=1S/C28H26N4O6/c1-15(33)30-22-7-3-2-5-17(22)16-11-24(34)19(25(35)12-16)13-29-21-8-4-6-18-20(21)14-32(28(18)38)23-9-10-26(36)31-27(23)37/h2-8,13,16,23,29H,9-12,14H2,1H3,(H,30,33)(H,31,36,37)/b19-13-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<3	n/a	n/a	n/a	n/a	n/a	n/a
WIGEN BIOMEDICINE TECHNOLOGY (SHANGHAI) CO., LTD. US Patent					Assay Description By constructing a prokaryotic expression system, the LC3B protein was successfully expressed and purified, and a preliminary screening and verificati...				US Patent US11021457 (2021) BindingDB Entry DOI: 10.7270/Q25H7KCZ
					More data for this Ligand-Target Pair

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