Found 144 hits with Last Name = 'see' and Initial = 'yy' 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 |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476989
(TG-0205221)Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM11231
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467405
(CHEMBL4290831)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)n1 Show InChI InChI=1S/C26H30N6O4/c1-18(33)28-20-10-8-19(9-11-20)23-16-17-27-26(31-23)30-22-14-12-21(13-15-22)29-24(34)6-4-2-3-5-7-25(35)32-36/h8-17,36H,2-7H2,1H3,(H,28,33)(H,29,34)(H,32,35)(H,27,30,31) | 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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467416
(CHEMBL4282456)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)CCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C26H30N6O4/c1-18(33)28-20-13-11-19(12-14-20)23-15-16-27-26(31-23)30-22-8-6-7-21(17-22)29-24(34)9-4-2-3-5-10-25(35)32-36/h6-8,11-17,36H,2-5,9-10H2,1H3,(H,28,33)(H,29,34)(H,32,35)(H,27,30,31) | 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 | 0.810 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467405
(CHEMBL4290831)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)n1 Show InChI InChI=1S/C26H30N6O4/c1-18(33)28-20-10-8-19(9-11-20)23-16-17-27-26(31-23)30-22-14-12-21(13-15-22)29-24(34)6-4-2-3-5-7-25(35)32-36/h8-17,36H,2-7H2,1H3,(H,28,33)(H,29,34)(H,32,35)(H,27,30,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467407
(CHEMBL4286867)Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C28H34N6O4/c35-26(5-3-1-2-4-6-27(36)33-37)30-22-9-7-21(8-10-22)25-15-16-29-28(32-25)31-23-11-13-24(14-12-23)34-17-19-38-20-18-34/h7-16,37H,1-6,17-20H2,(H,30,35)(H,33,36)(H,29,31,32) | 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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467413
(CHEMBL4290748)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(OCCCCCC(=O)NO)cc2)n1 Show InChI InChI=1S/C24H27N5O4/c1-17(30)26-19-8-6-18(7-9-19)22-14-15-25-24(28-22)27-20-10-12-21(13-11-20)33-16-4-2-3-5-23(31)29-32/h6-15,32H,2-5,16H2,1H3,(H,26,30)(H,29,31)(H,25,27,28) | 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 | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467402
(CHEMBL4278951)Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccccc2)n1 Show InChI InChI=1S/C24H27N5O3/c30-22(10-6-1-2-7-11-23(31)29-32)26-20-14-12-18(13-15-20)21-16-17-25-24(28-21)27-19-8-4-3-5-9-19/h3-5,8-9,12-17,32H,1-2,6-7,10-11H2,(H,26,30)(H,29,31)(H,25,27,28) | 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 | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467401
(CHEMBL4294153)Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(OCCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C25H29N5O4/c1-18(31)27-20-12-10-19(11-13-20)23-14-15-26-25(29-23)28-21-7-6-8-22(17-21)34-16-5-3-2-4-9-24(32)30-33/h6-8,10-15,17,33H,2-5,9,16H2,1H3,(H,27,31)(H,30,32)(H,26,28,29) | 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 | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467400
(CHEMBL4281785)Show SMILES Cc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 Show InChI InChI=1S/C29H36N6O4/c1-21-20-30-29(32-24-12-14-25(15-13-24)35-16-18-39-19-17-35)33-28(21)22-8-10-23(11-9-22)31-26(36)6-4-2-3-5-7-27(37)34-38/h8-15,20,38H,2-7,16-19H2,1H3,(H,31,36)(H,34,37)(H,30,32,33) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia 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 |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525183
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-chloroace...)Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)CCl | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank 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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525165
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-ch...)Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)[C@H](F)Cl |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank 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 |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467419
(CHEMBL4289006)Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 Show InChI InChI=1S/C30H39N7O3/c1-22-21-31-30(33-25-13-15-26(16-14-25)37-19-17-36(2)18-20-37)34-29(22)23-9-11-24(12-10-23)32-27(38)7-5-3-4-6-8-28(39)35-40/h9-16,21,40H,3-8,17-20H2,1-2H3,(H,32,38)(H,35,39)(H,31,33,34) | 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 |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467398
(CHEMBL4280540)Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(OCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C24H27N5O4/c1-17(30)26-19-11-9-18(10-12-19)22-13-14-25-24(28-22)27-20-6-5-7-21(16-20)33-15-4-2-3-8-23(31)29-32/h5-7,9-14,16,32H,2-4,8,15H2,1H3,(H,26,30)(H,29,31)(H,25,27,28) | 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 | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467410
(CHEMBL4284388)Show SMILES OC(=O)C(F)(F)F.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)CCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C24H26N6O4/c1-16(31)26-18-11-9-17(10-12-18)21-13-14-25-24(29-21)28-20-6-4-5-19(15-20)27-22(32)7-2-3-8-23(33)30-34/h4-6,9-15,34H,2-3,7-8H2,1H3,(H,26,31)(H,27,32)(H,30,33)(H,25,28,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia 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 |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467399
(CHEMBL4279986)Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCCCC2)n1 Show InChI InChI=1S/C23H25N5O/c1-17(29)25-19-7-5-18(6-8-19)22-13-14-24-23(27-22)26-20-9-11-21(12-10-20)28-15-3-2-4-16-28/h5-14H,2-4,15-16H2,1H3,(H,25,29)(H,24,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467414
(CHEMBL4290689)Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2cccc(OCCCCCCCC(=O)NO)c2)ncc1C Show InChI InChI=1S/C27H33N5O4/c1-19-18-28-27(31-26(19)21-12-14-22(15-13-21)29-20(2)33)30-23-9-8-10-24(17-23)36-16-7-5-3-4-6-11-25(34)32-35/h8-10,12-15,17-18,35H,3-7,11,16H2,1-2H3,(H,29,33)(H,32,34)(H,28,30,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467411
(CHEMBL4283921)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(OCCCCCCC(=O)NO)cc2)n1 Show InChI InChI=1S/C25H29N5O4/c1-18(31)27-20-9-7-19(8-10-20)23-15-16-26-25(29-23)28-21-11-13-22(14-12-21)34-17-5-3-2-4-6-24(32)30-33/h7-16,33H,2-6,17H2,1H3,(H,27,31)(H,30,32)(H,26,28,29) | 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 | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525203
(N-[(1S)-1-[[(2-Chloroacetyl)-[(2-oxo-pyrrolidin-3-...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)CCl | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467407
(CHEMBL4286867)Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C28H34N6O4/c35-26(5-3-1-2-4-6-27(36)33-37)30-22-9-7-21(8-10-22)25-15-16-29-28(32-25)31-23-11-13-24(14-12-23)34-17-19-38-20-18-34/h7-16,37H,1-6,17-20H2,(H,30,35)(H,33,36)(H,29,31,32) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467409
(CHEMBL4292408)Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 Show InChI InChI=1S/C29H37N7O3/c1-35-18-20-36(21-19-35)25-14-12-24(13-15-25)32-29-30-17-16-26(33-29)22-8-10-23(11-9-22)31-27(37)6-4-2-3-5-7-28(38)34-39/h8-17,39H,2-7,18-21H2,1H3,(H,31,37)(H,34,38)(H,30,32,33) | 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 | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467398
(CHEMBL4280540)Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(OCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C24H27N5O4/c1-17(30)26-19-11-9-18(10-12-19)22-13-14-25-24(28-22)27-20-6-5-7-21(16-20)33-15-4-2-3-8-23(31)29-32/h5-7,9-14,16,32H,2-4,8,15H2,1H3,(H,26,30)(H,29,31)(H,25,27,28) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467396
(CHEMBL4280050)Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2ccc(OCCCCCC(=O)NO)cc2)ncc1C Show InChI InChI=1S/C25H29N5O4/c1-17-16-26-25(29-24(17)19-7-9-20(10-8-19)27-18(2)31)28-21-11-13-22(14-12-21)34-15-5-3-4-6-23(32)30-33/h7-14,16,33H,3-6,15H2,1-2H3,(H,27,31)(H,30,32)(H,26,28,29) | 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 | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467401
(CHEMBL4294153)Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(OCCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C25H29N5O4/c1-18(31)27-20-12-10-19(11-13-20)23-14-15-26-25(29-23)28-21-7-6-8-22(17-21)34-16-5-3-2-4-9-24(32)30-33/h6-8,10-15,17,33H,2-5,9,16H2,1H3,(H,27,31)(H,30,32)(H,26,28,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467400
(CHEMBL4281785)Show SMILES Cc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 Show InChI InChI=1S/C29H36N6O4/c1-21-20-30-29(32-24-12-14-25(15-13-24)35-16-18-39-19-17-35)33-28(21)22-8-10-23(11-9-22)31-26(36)6-4-2-3-5-7-27(37)34-38/h8-15,20,38H,2-7,16-19H2,1H3,(H,31,36)(H,34,37)(H,30,32,33) | 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 | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50467402
(CHEMBL4278951)Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccccc2)n1 Show InChI InChI=1S/C24H27N5O3/c30-22(10-6-1-2-7-11-23(31)29-32)26-20-14-12-18(13-15-20)21-16-17-25-24(28-21)27-19-8-4-3-5-9-19/h3-5,8-9,12-17,32H,1-2,6-7,10-11H2,(H,26,30)(H,29,31)(H,25,27,28) | 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 | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467408
(CHEMBL4295224)Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2cccc(OCCCCCCC(=O)NO)c2)ncc1C Show InChI InChI=1S/C26H31N5O4/c1-18-17-27-26(30-25(18)20-11-13-21(14-12-20)28-19(2)32)29-22-8-7-9-23(16-22)35-15-6-4-3-5-10-24(33)31-34/h7-9,11-14,16-17,34H,3-6,10,15H2,1-2H3,(H,28,32)(H,31,33)(H,27,29,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM420298
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PDB UniChem
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525204
(N-[(1S)-1-[[(2-Chloroacetyl)-[(2-oxo-pyrrolidin-3-...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525199
(N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-chloroace...)Show SMILES Cc1cc(no1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)CCl | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467419
(CHEMBL4289006)Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(n2)-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 Show InChI InChI=1S/C30H39N7O3/c1-22-21-31-30(33-25-13-15-26(16-14-25)37-19-17-36(2)18-20-37)34-29(22)23-9-11-24(12-10-23)32-27(38)7-5-3-4-6-8-28(39)35-40/h9-16,21,40H,3-8,17-20H2,1-2H3,(H,32,38)(H,35,39)(H,31,33,34) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467410
(CHEMBL4284388)Show SMILES OC(=O)C(F)(F)F.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)CCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C24H26N6O4/c1-16(31)26-18-11-9-17(10-12-18)21-13-14-25-24(29-21)28-20-6-4-5-19(15-20)27-22(32)7-2-3-8-23(33)30-34/h4-6,9-15,34H,2-3,7-8H2,1H3,(H,26,31)(H,27,32)(H,30,33)(H,25,28,29) | 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 | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467409
(CHEMBL4292408)Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 Show InChI InChI=1S/C29H37N7O3/c1-35-18-20-36(21-19-35)25-14-12-24(13-15-25)32-29-30-17-16-26(33-29)22-8-10-23(11-9-22)31-27(37)6-4-2-3-5-7-28(38)34-39/h8-17,39H,2-7,18-21H2,1H3,(H,31,37)(H,34,38)(H,30,32,33) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525170
(Benzyl N-[(1S)-1-[[(2-chloroacetyl)-[(2-oxo-3-pipe...)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCNC1=O)C(=O)CCl | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467415
(CHEMBL4283513)Show SMILES CN1CCN(CC(=O)Nc2ccc(cc2)-c2ccnc(Nc3ccc(OCCCCCCC(=O)NO)cc3)n2)CC1 Show InChI InChI=1S/C30H39N7O4/c1-36-17-19-37(20-18-36)22-29(39)32-24-9-7-23(8-10-24)27-15-16-31-30(34-27)33-25-11-13-26(14-12-25)41-21-5-3-2-4-6-28(38)35-40/h7-16,40H,2-6,17-22H2,1H3,(H,32,39)(H,35,38)(H,31,33,34) | 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 | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467408
(CHEMBL4295224)Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2cccc(OCCCCCCC(=O)NO)c2)ncc1C Show InChI InChI=1S/C26H31N5O4/c1-18-17-27-26(30-25(18)20-11-13-21(14-12-20)28-19(2)32)29-22-8-7-9-23(16-22)35-15-6-4-3-5-10-24(33)31-34/h7-9,11-14,16-17,34H,3-6,10,15H2,1-2H3,(H,28,32)(H,31,33)(H,27,29,30) | 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 | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467420
(CHEMBL4277267)Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(c2)N2CCCCC2)n1 Show InChI InChI=1S/C29H36N6O3/c36-27(11-4-1-2-5-12-28(37)34-38)31-23-15-13-22(14-16-23)26-17-18-30-29(33-26)32-24-9-8-10-25(21-24)35-19-6-3-7-20-35/h8-10,13-18,21,38H,1-7,11-12,19-20H2,(H,31,36)(H,34,37)(H,30,32,33) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467406
(CHEMBL4278591)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(OCCCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C26H31N5O4/c1-19(32)28-21-13-11-20(12-14-21)24-15-16-27-26(30-24)29-22-8-7-9-23(18-22)35-17-6-4-2-3-5-10-25(33)31-34/h7-9,11-16,18,34H,2-6,10,17H2,1H3,(H,28,32)(H,31,33)(H,27,29,30) | 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 | 6.70 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467404
(CHEMBL4294092)Show SMILES CN1CCN(CC(=O)Nc2ccc(cc2)-c2ccnc(Nc3cccc(OCCCCCCC(=O)NO)c3)n2)CC1 Show InChI InChI=1S/C30H39N7O4/c1-36-16-18-37(19-17-36)22-29(39)32-24-12-10-23(11-13-24)27-14-15-31-30(34-27)33-25-7-6-8-26(21-25)41-20-5-3-2-4-9-28(38)35-40/h6-8,10-15,21,40H,2-5,9,16-20,22H2,1H3,(H,32,39)(H,35,38)(H,31,33,34) | 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 | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476979
(peptidomimetic coronavirus 3CLpro inhibitors 17)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N(C)C Show InChI InChI=1S/C29H43N5O7/c1-17(2)14-22(26(37)31-21(24(35)28(39)34(5)6)15-20-12-13-30-25(20)36)32-27(38)23(18(3)4)33-29(40)41-16-19-10-8-7-9-11-19/h7-11,17-18,20-23H,12-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,40)/t20-,21-,22-,23-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50597183
(CHEMBL5179702)Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467418
(CHEMBL4290297)Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2ccc(NC(C)=O)cc2)cc1 Show InChI InChI=1S/C23H26N6O/c1-17(30)25-19-5-3-18(4-6-19)22-11-12-24-23(27-22)26-20-7-9-21(10-8-20)29-15-13-28(2)14-16-29/h3-12H,13-16H2,1-2H3,(H,25,30)(H,24,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525159
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-ch...)Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)CCl |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank 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
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM420298
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PDB UniChem
| Article PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476989
(TG-0205221)Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank 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 |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467420
(CHEMBL4277267)Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(c2)N2CCCCC2)n1 Show InChI InChI=1S/C29H36N6O3/c36-27(11-4-1-2-5-12-28(37)34-38)31-23-15-13-22(14-16-23)26-17-18-30-29(33-26)32-24-9-8-10-25(21-24)35-19-6-3-7-20-35/h8-10,13-18,21,38H,1-7,11-12,19-20H2,(H,31,36)(H,34,37)(H,30,32,33) | 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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50467416
(CHEMBL4282456)Show SMILES Cl.CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)CCCCCCC(=O)NO)c2)n1 Show InChI InChI=1S/C26H30N6O4/c1-18(33)28-20-13-11-19(12-14-20)23-15-16-27-26(31-23)30-22-8-6-7-21(17-22)29-24(34)9-4-2-3-5-10-25(35)32-36/h6-8,11-17,36H,2-5,9-10H2,1H3,(H,28,33)(H,29,34)(H,32,35)(H,27,30,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50467414
(CHEMBL4290689)Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2cccc(OCCCCCCCC(=O)NO)c2)ncc1C Show InChI InChI=1S/C27H33N5O4/c1-19-18-28-27(31-26(19)21-12-14-22(15-13-21)29-20(2)33)30-23-9-8-10-24(17-23)36-16-7-5-3-4-6-11-25(34)32-35/h8-10,12-15,17-18,35H,3-7,11,16H2,1-2H3,(H,29,33)(H,32,34)(H,28,30,31) | 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 | 9.70 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and mea... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50402417
(CHEMBL2208024)Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(c2)N2CCCCC2)n1 Show InChI InChI=1S/C23H25N5O/c1-17(29)25-19-10-8-18(9-11-19)22-12-13-24-23(27-22)26-20-6-5-7-21(16-20)28-14-3-2-4-15-28/h5-13,16H,2-4,14-15H2,1H3,(H,25,29)(H,24,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
National University of Singapore
Curated by ChEMBL
| Assay Description Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by... |
Eur J Med Chem 158: 593-619 (2018)
Article DOI: 10.1016/j.ejmech.2018.09.024 BindingDB Entry DOI: 10.7270/Q2Z3229Z |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM525205
(N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl...)Show SMILES CC(C)C[C@H](NC(=O)c1cc2cnccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00136 BindingDB Entry DOI: 10.7270/Q28056N0 |
More data for this Ligand-Target Pair | |