Found 147 hits with Last Name = 'rademann' and Initial = 'j' 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 |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380548
(CHEMBL2019055)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C39H60N8O14/c1-18(2)12-24(43-36(57)25(16-29(41)49)45-38(59)32(19(3)4)47-35(56)23(40)15-30(50)51)28(48)13-20(5)33(54)42-21(6)34(55)44-26(17-31(52)53)37(58)46-27(39(60)61)14-22-10-8-7-9-11-22/h7-11,18-21,23-28,32,48H,12-17,40H2,1-6H3,(H2,41,49)(H,42,54)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,47,56)(H,50,51)(H,52,53)(H,60,61)/t20-,21+,23+,24+,25+,26+,27+,28+,32+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 9.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50587014
(CHEMBL5094815)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(OCCCCS)cc1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:5.4,38.42,wD:9.9,35.35,(27.26,-4.16,;27.27,-5.7,;25.94,-6.47,;25.94,-8.01,;24.61,-8.79,;24.62,-10.33,;23.29,-11.1,;21.95,-10.34,;21.94,-8.8,;20.62,-11.11,;20.62,-12.65,;19.29,-13.43,;19.3,-14.97,;17.97,-15.74,;17.98,-17.28,;19.28,-10.35,;17.95,-11.12,;17.96,-12.66,;16.62,-10.36,;15.28,-11.13,;15.29,-12.68,;13.95,-13.45,;12.62,-12.68,;11.28,-13.45,;9.95,-12.68,;8.62,-13.45,;7.28,-12.68,;5.95,-13.45,;4.62,-12.68,;12.62,-11.14,;13.95,-10.37,;25.95,-11.09,;25.96,-12.63,;27.28,-10.32,;28.62,-11.08,;29.95,-10.31,;31.3,-11.08,;32.62,-10.31,;32.62,-8.77,;31.29,-8,;29.95,-8.77,;33.96,-8,;35.29,-8.77,;36.63,-8,;35.29,-10.31,)| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD DrugBank 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
| Assay Description Competitive inhibition of C-terminal His-tagged ZIKV NSB2 (52 to 96 amino acids)-NS3 (1 to 184 amino acids) protease expressed in Escherichia coli BL... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00515 BindingDB Entry DOI: 10.7270/Q21N8511 |
More data for this Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50587014
(CHEMBL5094815)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(OCCCCS)cc1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:5.4,38.42,wD:9.9,35.35,(27.26,-4.16,;27.27,-5.7,;25.94,-6.47,;25.94,-8.01,;24.61,-8.79,;24.62,-10.33,;23.29,-11.1,;21.95,-10.34,;21.94,-8.8,;20.62,-11.11,;20.62,-12.65,;19.29,-13.43,;19.3,-14.97,;17.97,-15.74,;17.98,-17.28,;19.28,-10.35,;17.95,-11.12,;17.96,-12.66,;16.62,-10.36,;15.28,-11.13,;15.29,-12.68,;13.95,-13.45,;12.62,-12.68,;11.28,-13.45,;9.95,-12.68,;8.62,-13.45,;7.28,-12.68,;5.95,-13.45,;4.62,-12.68,;12.62,-11.14,;13.95,-10.37,;25.95,-11.09,;25.96,-12.63,;27.28,-10.32,;28.62,-11.08,;29.95,-10.31,;31.3,-11.08,;32.62,-10.31,;32.62,-8.77,;31.29,-8,;29.95,-8.77,;33.96,-8,;35.29,-8.77,;36.63,-8,;35.29,-10.31,)| | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 343 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Competitive inhibition of C-terminal His-tagged WNV NSB2 (52 to 96 amino acids)-NS3 (1 to 184 amino acids) protease expressed in Escherichia coli BL2... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00515 BindingDB Entry DOI: 10.7270/Q21N8511 |
More data for this Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50087869
(CHEMBL3426914)Show SMILES [Na+].[Na+].[Na+].[Na+].CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)P(O)([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](C)NC(=O)[C@H](CC([O-])=O)NC(C)=O)C(N)=O |r| Show InChI InChI=1S/C34H48N7O17P.4Na/c1-15(2)11-21(28(35)49)39-32(53)22(12-18-5-7-19(8-6-18)34(55)59(56,57)58)41-30(51)20(9-10-25(43)44)38-33(54)24(14-27(47)48)40-29(50)16(3)36-31(52)23(13-26(45)46)37-17(4)42;;;;/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,35,49)(H,36,52)(H,37,42)(H,38,54)(H,39,53)(H,40,50)(H,41,51)(H,43,44)(H,45,46)(H,47,48)(H2,56,57,58);;;;/q;4*+1/p-4/t16-,20-,21-,22-,23-,24-;;;;/m0..../s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins follow... |
Bioorg Med Chem 23: 2839-47 (2015)
Article DOI: 10.1016/j.bmc.2015.03.074 BindingDB Entry DOI: 10.7270/Q2QN68H0 |
More data for this Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50087871
(CHEMBL3426915)Show SMILES [Na+].[Na+].[Na+].CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)P(O)([O-])=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC([O-])=O)C(N)=O |r| Show InChI InChI=1S/C36H53N8O16P.3Na/c1-6-17(4)29(35(56)43-25(15-28(49)50)33(54)41-22(11-16(2)3)31(52)40-21(30(38)51)14-27(47)48)44-34(55)23(42-32(53)24(13-26(37)46)39-18(5)45)12-19-7-9-20(10-8-19)36(57)61(58,59)60;;;/h7-10,16-17,21-25,29H,6,11-15H2,1-5H3,(H2,37,46)(H2,38,51)(H,39,45)(H,40,52)(H,41,54)(H,42,53)(H,43,56)(H,44,55)(H,47,48)(H,49,50)(H2,58,59,60);;;/q;3*+1/p-3/t17-,21-,22-,23-,24-,25-,29-;;;/m0.../s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins follow... |
Bioorg Med Chem 23: 2839-47 (2015)
Article DOI: 10.1016/j.bmc.2015.03.074 BindingDB Entry DOI: 10.7270/Q2QN68H0 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380542
(CHEMBL2019037)Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N3O5/c1-41-24-21-30(42-2)33-29(39)23-32(43-31(33)22-24)35(40)37-20-14-8-6-4-3-5-7-13-19-36-34-25-15-9-11-17-27(25)38-28-18-12-10-16-26(28)34/h9,11,15,17,21-23H,3-8,10,12-14,16,18-20H2,1-2H3,(H,36,38)(H,37,40) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380544
(CHEMBL2019043)Show SMILES Oc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H39N3O4/c37-23-17-18-30-26(21-23)29(38)22-31(40-30)33(39)35-20-12-6-4-2-1-3-5-11-19-34-32-24-13-7-9-15-27(24)36-28-16-10-8-14-25(28)32/h7,9,13,15,17-18,21-22,37H,1-6,8,10-12,14,16,19-20H2,(H,34,36)(H,35,39) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380545
(CHEMBL2019046)Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H41N3O5/c1-41-23-20-28(38)32-29(39)22-31(42-30(32)21-23)34(40)36-19-13-7-5-3-2-4-6-12-18-35-33-24-14-8-10-16-26(24)37-27-17-11-9-15-25(27)33/h8,10,14,16,20-22,38H,2-7,9,11-13,15,17-19H2,1H3,(H,35,37)(H,36,40) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380543
(CHEMBL2019040)Show SMILES COc1cc2oc(cc(=O)c2cc1OC)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N3O5/c1-41-31-21-26-29(39)22-33(43-30(26)23-32(31)42-2)35(40)37-20-14-8-6-4-3-5-7-13-19-36-34-24-15-9-11-17-27(24)38-28-18-12-10-16-25(28)34/h9,11,15,17,21-23H,3-8,10,12-14,16,18-20H2,1-2H3,(H,36,38)(H,37,40) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 880 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380546
(CHEMBL2019047)Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H39N3O5/c37-22-19-27(38)31-28(39)21-30(41-29(31)20-22)33(40)35-18-12-6-4-2-1-3-5-11-17-34-32-23-13-7-9-15-25(23)36-26-16-10-8-14-24(26)32/h7,9,13,15,19-21,37-38H,1-6,8,10-12,14,16-18H2,(H,34,36)(H,35,40) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50538477
(CHEMBL4633138)Show InChI InChI=1S/C17H27N3O3/c1-13-4-5-14(10-16(13)23-9-6-18)17(22)19-11-15(21)12-20-7-2-3-8-20/h4-5,10,15,21H,2-3,6-9,11-12,18H2,1H3,(H,19,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
| Article PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of Zika virus NS2B-NS3 protease using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and meas... |
ACS Med Chem Lett 11: 514-520 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00629 BindingDB Entry DOI: 10.7270/Q2TT4VGG |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380547
(CHEMBL2019053)Show SMILES Oc1cc2oc(cc(=O)c2cc1O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C33H38ClN3O5/c34-21-13-14-23-26(17-21)37-25-12-8-7-11-22(25)32(23)35-15-9-5-3-1-2-4-6-10-16-36-33(41)31-19-27(38)24-18-28(39)29(40)20-30(24)42-31/h13-14,17-20,39-40H,1-12,15-16H2,(H,35,37)(H,36,41) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.99E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380552
(CHEMBL2019035)Show SMILES COc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C34H40ClN3O4/c1-41-24-15-17-31-27(21-24)30(39)22-32(42-31)34(40)37-19-11-7-5-3-2-4-6-10-18-36-33-25-12-8-9-13-28(25)38-29-20-23(35)14-16-26(29)33/h14-17,20-22H,2-13,18-19H2,1H3,(H,36,38)(H,37,40) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.23E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50380541
(CHEMBL2019032)Show SMILES Clc1ccc2c(NCCCCCCCCCCNC(=O)c3cc(=O)c4ccccc4o3)c3CCCCc3nc2c1 Show InChI InChI=1S/C33H38ClN3O3/c34-23-17-18-25-28(21-23)37-27-15-9-7-13-24(27)32(25)35-19-11-5-3-1-2-4-6-12-20-36-33(39)31-22-29(38)26-14-8-10-16-30(26)40-31/h8,10,14,16-18,21-22H,1-7,9,11-13,15,19-20H2,(H,35,37)(H,36,39) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 6.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50538478
(CHEMBL4634219)Show InChI InChI=1S/C19H30N2O5/c1-25-19-8-14(9-21-10-16(23)11-21)2-3-18(19)26-13-17(24)12-20-6-4-15(22)5-7-20/h2-3,8,15-17,22-24H,4-7,9-13H2,1H3 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged West Nile virus NS2B (52 to 96 residues)-G4SG4-NS3 (1 to 184 residues) expressed in Escherichia coli BL21(DE3) c... |
ACS Med Chem Lett 11: 514-520 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00629 BindingDB Entry DOI: 10.7270/Q2TT4VGG |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM7458
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 1.13E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50538478
(CHEMBL4634219)Show InChI InChI=1S/C19H30N2O5/c1-25-19-8-14(9-21-10-16(23)11-21)2-3-18(19)26-13-17(24)12-20-6-4-15(22)5-7-20/h2-3,8,15-17,22-24H,4-7,9-13H2,1H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of Zika virus NS2B-NS3 protease using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and meas... |
ACS Med Chem Lett 11: 514-520 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00629 BindingDB Entry DOI: 10.7270/Q2TT4VGG |
More data for this Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50587014
(CHEMBL5094815)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(OCCCCS)cc1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:5.4,38.42,wD:9.9,35.35,(27.26,-4.16,;27.27,-5.7,;25.94,-6.47,;25.94,-8.01,;24.61,-8.79,;24.62,-10.33,;23.29,-11.1,;21.95,-10.34,;21.94,-8.8,;20.62,-11.11,;20.62,-12.65,;19.29,-13.43,;19.3,-14.97,;17.97,-15.74,;17.98,-17.28,;19.28,-10.35,;17.95,-11.12,;17.96,-12.66,;16.62,-10.36,;15.28,-11.13,;15.29,-12.68,;13.95,-13.45,;12.62,-12.68,;11.28,-13.45,;9.95,-12.68,;8.62,-13.45,;7.28,-12.68,;5.95,-13.45,;4.62,-12.68,;12.62,-11.14,;13.95,-10.37,;25.95,-11.09,;25.96,-12.63,;27.28,-10.32,;28.62,-11.08,;29.95,-10.31,;31.3,-11.08,;32.62,-10.31,;32.62,-8.77,;31.29,-8,;29.95,-8.77,;33.96,-8,;35.29,-8.77,;36.63,-8,;35.29,-10.31,)| | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Competitive inhibition of recombinant N-terminal His-tagged DENV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-GRR-AMC as subst... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00515 BindingDB Entry DOI: 10.7270/Q21N8511 |
More data for this Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50087869
(CHEMBL3426914)Show SMILES [Na+].[Na+].[Na+].[Na+].CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)P(O)([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](C)NC(=O)[C@H](CC([O-])=O)NC(C)=O)C(N)=O |r| Show InChI InChI=1S/C34H48N7O17P.4Na/c1-15(2)11-21(28(35)49)39-32(53)22(12-18-5-7-19(8-6-18)34(55)59(56,57)58)41-30(51)20(9-10-25(43)44)38-33(54)24(14-27(47)48)40-29(50)16(3)36-31(52)23(13-26(45)46)37-17(4)42;;;;/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,35,49)(H,36,52)(H,37,42)(H,38,54)(H,39,53)(H,40,50)(H,41,51)(H,43,44)(H,45,46)(H,47,48)(H2,56,57,58);;;;/q;4*+1/p-4/t16-,20-,21-,22-,23-,24-;;;;/m0..../s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins follow... |
Bioorg Med Chem 23: 2839-47 (2015)
Article DOI: 10.1016/j.bmc.2015.03.074 BindingDB Entry DOI: 10.7270/Q2QN68H0 |
More data for this Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50087869
(CHEMBL3426914)Show SMILES [Na+].[Na+].[Na+].[Na+].CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)P(O)([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](C)NC(=O)[C@H](CC([O-])=O)NC(C)=O)C(N)=O |r| Show InChI InChI=1S/C34H48N7O17P.4Na/c1-15(2)11-21(28(35)49)39-32(53)22(12-18-5-7-19(8-6-18)34(55)59(56,57)58)41-30(51)20(9-10-25(43)44)38-33(54)24(14-27(47)48)40-29(50)16(3)36-31(52)23(13-26(45)46)37-17(4)42;;;;/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,35,49)(H,36,52)(H,37,42)(H,38,54)(H,39,53)(H,40,50)(H,41,51)(H,43,44)(H,45,46)(H,47,48)(H2,56,57,58);;;;/q;4*+1/p-4/t16-,20-,21-,22-,23-,24-;;;;/m0..../s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.73E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins in abs... |
Bioorg Med Chem 23: 2839-47 (2015)
Article DOI: 10.1016/j.bmc.2015.03.074 BindingDB Entry DOI: 10.7270/Q2QN68H0 |
More data for this Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50538477
(CHEMBL4633138)Show InChI InChI=1S/C17H27N3O3/c1-13-4-5-14(10-16(13)23-9-6-18)17(22)19-11-15(21)12-20-7-2-3-8-20/h4-5,10,15,21H,2-3,6-9,11-12,18H2,1H3,(H,19,22) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
| Article PubMed
| 2.55E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His6-tagged West Nile virus NS2B (52 to 96 residues)-G4SG4-NS3 (1 to 184 residues) expressed in Escherichia coli BL21(DE3) c... |
ACS Med Chem Lett 11: 514-520 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00629 BindingDB Entry DOI: 10.7270/Q2TT4VGG |
More data for this Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50087869
(CHEMBL3426914)Show SMILES [Na+].[Na+].[Na+].[Na+].CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)P(O)([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](C)NC(=O)[C@H](CC([O-])=O)NC(C)=O)C(N)=O |r| Show InChI InChI=1S/C34H48N7O17P.4Na/c1-15(2)11-21(28(35)49)39-32(53)22(12-18-5-7-19(8-6-18)34(55)59(56,57)58)41-30(51)20(9-10-25(43)44)38-33(54)24(14-27(47)48)40-29(50)16(3)36-31(52)23(13-26(45)46)37-17(4)42;;;;/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,35,49)(H,36,52)(H,37,42)(H,38,54)(H,39,53)(H,40,50)(H,41,51)(H,43,44)(H,45,46)(H,47,48)(H2,56,57,58);;;;/q;4*+1/p-4/t16-,20-,21-,22-,23-,24-;;;;/m0..../s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins in abs... |
Bioorg Med Chem 23: 2839-47 (2015)
Article DOI: 10.1016/j.bmc.2015.03.074 BindingDB Entry DOI: 10.7270/Q2QN68H0 |
More data for this Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50087871
(CHEMBL3426915)Show SMILES [Na+].[Na+].[Na+].CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)P(O)([O-])=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC([O-])=O)C(N)=O |r| Show InChI InChI=1S/C36H53N8O16P.3Na/c1-6-17(4)29(35(56)43-25(15-28(49)50)33(54)41-22(11-16(2)3)31(52)40-21(30(38)51)14-27(47)48)44-34(55)23(42-32(53)24(13-26(37)46)39-18(5)45)12-19-7-9-20(10-8-19)36(57)61(58,59)60;;;/h7-10,16-17,21-25,29H,6,11-15H2,1-5H3,(H2,37,46)(H2,38,51)(H,39,45)(H,40,52)(H,41,54)(H,42,53)(H,43,56)(H,44,55)(H,47,48)(H,49,50)(H2,58,59,60);;;/q;3*+1/p-3/t17-,21-,22-,23-,24-,25-,29-;;;/m0.../s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.88E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins in abs... |
Bioorg Med Chem 23: 2839-47 (2015)
Article DOI: 10.1016/j.bmc.2015.03.074 BindingDB Entry DOI: 10.7270/Q2QN68H0 |
More data for this Ligand-Target Pair | |
Genome polyprotein
(Coxsackievirus B3 (strain Nancy)) | BDBM50501750
(CHEMBL4096676)Show InChI InChI=1S/C16H16N2O2/c1-12(19)14-10-15(16(17)20)18(11-14)9-5-8-13-6-3-2-4-7-13/h2-8,10-11H,9H2,1H3,(H2,17,20)/b8-5+ | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.97E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(... |
J Med Chem 61: 1218-1230 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01440 BindingDB Entry DOI: 10.7270/Q2N58QDB |
More data for this Ligand-Target Pair | |
Genome polyprotein
(Coxsackievirus B3 (strain Nancy)) | BDBM50501751
(CHEMBL4096233)Show SMILES NC(=O)c1cc(cn1C\C=C\c1ccccc1)C(=O)C(Sc1ccccc1)Sc1ccccc1 Show InChI InChI=1S/C28H24N2O2S2/c29-27(32)25-19-22(20-30(25)18-10-13-21-11-4-1-5-12-21)26(31)28(33-23-14-6-2-7-15-23)34-24-16-8-3-9-17-24/h1-17,19-20,28H,18H2,(H2,29,32)/b13-10+ | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.72E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(... |
J Med Chem 61: 1218-1230 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01440 BindingDB Entry DOI: 10.7270/Q2N58QDB |
More data for this Ligand-Target Pair | |
Genome polyprotein
(Coxsackievirus B3 (strain Nancy)) | BDBM50501749
(CHEMBL4068292)Show InChI InChI=1S/C12H13NO4/c1-12(2)4-8(14)6-3-7(10(13)15)11(16)17-9(6)5-12/h3H,4-5H2,1-2H3,(H2,13,15) | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 3.93E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Freie Universit£t Berlin
Curated by ChEMBL
| Assay Description Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 ... |
J Med Chem 61: 1218-1230 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01440 BindingDB Entry DOI: 10.7270/Q2N58QDB |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380559
(CHEMBL2019048)Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C34H40ClN3O5/c1-42-23-19-28(39)32-29(40)21-31(43-30(32)20-23)34(41)37-17-11-7-5-3-2-4-6-10-16-36-33-24-12-8-9-13-26(24)38-27-18-22(35)14-15-25(27)33/h14-15,18-21,39H,2-13,16-17H2,1H3,(H,36,38)(H,37,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.0350 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50380553
(CHEMBL2019034)Show SMILES COc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H41N3O4/c1-40-24-18-19-31-27(22-24)30(38)23-32(41-31)34(39)36-21-13-7-5-3-2-4-6-12-20-35-33-25-14-8-10-16-28(25)37-29-17-11-9-15-26(29)33/h8,10,14,16,18-19,22-23H,2-7,9,11-13,15,17,20-21H2,1H3,(H,35,37)(H,36,39) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380558
(CHEMBL2019049)Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C33H38ClN3O5/c34-21-13-14-24-26(17-21)37-25-12-8-7-11-23(25)32(24)35-15-9-5-3-1-2-4-6-10-16-36-33(41)30-20-28(40)31-27(39)18-22(38)19-29(31)42-30/h13-14,17-20,38-39H,1-12,15-16H2,(H,35,37)(H,36,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50380541
(CHEMBL2019032)Show SMILES Clc1ccc2c(NCCCCCCCCCCNC(=O)c3cc(=O)c4ccccc4o3)c3CCCCc3nc2c1 Show InChI InChI=1S/C33H38ClN3O3/c34-23-17-18-25-28(21-23)37-27-15-9-7-13-24(27)32(25)35-19-11-5-3-1-2-4-6-12-20-36-33(39)31-22-29(38)26-14-8-10-16-30(26)40-31/h8,10,14,16-18,21-22H,1-7,9,11-13,15,19-20H2,(H,35,37)(H,36,39) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380547
(CHEMBL2019053)Show SMILES Oc1cc2oc(cc(=O)c2cc1O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C33H38ClN3O5/c34-21-13-14-23-26(17-21)37-25-12-8-7-11-22(25)32(23)35-15-9-5-3-1-2-4-6-10-16-36-33(41)31-19-27(38)24-18-28(39)29(40)20-30(24)42-31/h13-14,17-20,39-40H,1-12,15-16H2,(H,35,37)(H,36,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50380552
(CHEMBL2019035)Show SMILES COc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C34H40ClN3O4/c1-41-24-15-17-31-27(21-24)30(39)22-32(42-31)34(40)37-19-11-7-5-3-2-4-6-10-18-36-33-25-12-8-9-13-28(25)38-29-20-23(35)14-16-26(29)33/h14-17,20-22H,2-13,18-19H2,1H3,(H,36,38)(H,37,40) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50380551
(CHEMBL2019038)Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C35H42ClN3O5/c1-42-24-20-30(43-2)33-29(40)22-32(44-31(33)21-24)35(41)38-18-12-8-6-4-3-5-7-11-17-37-34-25-13-9-10-14-27(25)39-28-19-23(36)15-16-26(28)34/h15-16,19-22H,3-14,17-18H2,1-2H3,(H,37,39)(H,38,41) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380552
(CHEMBL2019035)Show SMILES COc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C34H40ClN3O4/c1-41-24-15-17-31-27(21-24)30(39)22-32(42-31)34(40)37-19-11-7-5-3-2-4-6-10-18-36-33-25-12-8-9-13-28(25)38-29-20-23(35)14-16-26(29)33/h14-17,20-22H,2-13,18-19H2,1H3,(H,36,38)(H,37,40) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50380542
(CHEMBL2019037)Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N3O5/c1-41-24-21-30(42-2)33-29(39)23-32(43-31(33)22-24)35(40)37-20-14-8-6-4-3-5-7-13-19-36-34-25-15-9-11-17-27(25)38-28-18-12-10-16-26(28)34/h9,11,15,17,21-23H,3-8,10,12-14,16,18-20H2,1-2H3,(H,36,38)(H,37,40) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50380537
(CHEMBL2019030)Show SMILES O=C(NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc(=O)c2ccccc2o1 Show InChI InChI=1S/C33H39N3O3/c37-29-23-31(39-30-20-12-9-17-26(29)30)33(38)35-22-14-6-4-2-1-3-5-13-21-34-32-24-15-7-10-18-27(24)36-28-19-11-8-16-25(28)32/h7,9-10,12,15,17-18,20,23H,1-6,8,11,13-14,16,19,21-22H2,(H,34,36)(H,35,38) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.150 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380559
(CHEMBL2019048)Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C34H40ClN3O5/c1-42-23-19-28(39)32-29(40)21-31(43-30(32)20-23)34(41)37-17-11-7-5-3-2-4-6-10-16-36-33-24-12-8-9-13-26(24)38-27-18-22(35)14-15-25(27)33/h14-15,18-21,39H,2-13,16-17H2,1H3,(H,36,38)(H,37,41) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380541
(CHEMBL2019032)Show SMILES Clc1ccc2c(NCCCCCCCCCCNC(=O)c3cc(=O)c4ccccc4o3)c3CCCCc3nc2c1 Show InChI InChI=1S/C33H38ClN3O3/c34-23-17-18-25-28(21-23)37-27-15-9-7-13-24(27)32(25)35-19-11-5-3-1-2-4-6-12-20-36-33(39)31-22-29(38)26-14-8-10-16-30(26)40-31/h8,10,14,16-18,21-22H,1-7,9,11-13,15,19-20H2,(H,35,37)(H,36,39) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380537
(CHEMBL2019030)Show SMILES O=C(NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc(=O)c2ccccc2o1 Show InChI InChI=1S/C33H39N3O3/c37-29-23-31(39-30-20-12-9-17-26(29)30)33(38)35-22-14-6-4-2-1-3-5-13-21-34-32-24-15-7-10-18-27(24)36-28-19-11-8-16-25(28)32/h7,9-10,12,15,17-18,20,23H,1-6,8,11,13-14,16,19,21-22H2,(H,34,36)(H,35,38) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380550
(CHEMBL2019041)Show SMILES COc1cc2oc(cc(=O)c2cc1OC)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C35H42ClN3O5/c1-42-31-20-26-29(40)21-33(44-30(26)22-32(31)43-2)35(41)38-18-12-8-6-4-3-5-7-11-17-37-34-24-13-9-10-14-27(24)39-28-19-23(36)15-16-25(28)34/h15-16,19-22H,3-14,17-18H2,1-2H3,(H,37,39)(H,38,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380536
(CHEMBL2019031)Show SMILES O=C(NCCCCCCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc(=O)c2ccccc2o1 Show InChI InChI=1S/C35H43N3O3/c39-31-25-33(41-32-22-14-11-19-28(31)32)35(40)37-24-16-8-6-4-2-1-3-5-7-15-23-36-34-26-17-9-12-20-29(26)38-30-21-13-10-18-27(30)34/h9,11-12,14,17,19-20,22,25H,1-8,10,13,15-16,18,21,23-24H2,(H,36,38)(H,37,40) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380541
(CHEMBL2019032)Show SMILES Clc1ccc2c(NCCCCCCCCCCNC(=O)c3cc(=O)c4ccccc4o3)c3CCCCc3nc2c1 Show InChI InChI=1S/C33H38ClN3O3/c34-23-17-18-25-28(21-23)37-27-15-9-7-13-24(27)32(25)35-19-11-5-3-1-2-4-6-12-20-36-33(39)31-22-29(38)26-14-8-10-16-30(26)40-31/h8,10,14,16-18,21-22H,1-7,9,11-13,15,19-20H2,(H,35,37)(H,36,39) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380553
(CHEMBL2019034)Show SMILES COc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H41N3O4/c1-40-24-18-19-31-27(22-24)30(38)23-32(41-31)34(39)36-21-13-7-5-3-2-4-6-12-20-35-33-25-14-8-10-16-28(25)37-29-17-11-9-15-26(29)33/h8,10,14,16,18-19,22-23H,2-7,9,11-13,15,17,20-21H2,1H3,(H,35,37)(H,36,39) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380542
(CHEMBL2019037)Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N3O5/c1-41-24-21-30(42-2)33-29(39)23-32(43-31(33)22-24)35(40)37-20-14-8-6-4-3-5-7-13-19-36-34-25-15-9-11-17-27(25)38-28-18-12-10-16-26(28)34/h9,11,15,17,21-23H,3-8,10,12-14,16,18-20H2,1-2H3,(H,36,38)(H,37,40) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380546
(CHEMBL2019047)Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H39N3O5/c37-22-19-27(38)31-28(39)21-30(41-29(31)20-22)33(40)35-18-12-6-4-2-1-3-5-11-17-34-32-23-13-7-9-15-25(23)36-26-16-10-8-14-24(26)32/h7,9,13,15,19-21,37-38H,1-6,8,10-12,14,16-18H2,(H,34,36)(H,35,40) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50380551
(CHEMBL2019038)Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C35H42ClN3O5/c1-42-24-20-30(43-2)33-29(40)22-32(44-31(33)21-24)35(41)38-18-12-8-6-4-3-5-7-11-17-37-34-25-13-9-10-14-27(25)39-28-19-23(36)15-16-26(28)34/h15-16,19-22H,3-14,17-18H2,1-2H3,(H,37,39)(H,38,41) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of human erythrocytes AChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380552
(CHEMBL2019035)Show SMILES COc1ccc2oc(cc(=O)c2c1)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C34H40ClN3O4/c1-41-24-15-17-31-27(21-24)30(39)22-32(42-31)34(40)37-19-11-7-5-3-2-4-6-10-18-36-33-25-12-8-9-13-28(25)38-29-20-23(35)14-16-26(29)33/h14-17,20-22H,2-13,18-19H2,1H3,(H,36,38)(H,37,40) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.430 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380539
(CHEMBL2019028)Show SMILES O=C(NCCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc(=O)c2ccccc2o1 Show InChI InChI=1S/C31H35N3O3/c35-27-21-29(37-28-18-10-7-15-24(27)28)31(36)33-20-12-4-2-1-3-11-19-32-30-22-13-5-8-16-25(22)34-26-17-9-6-14-23(26)30/h5,7-8,10,13,15-16,18,21H,1-4,6,9,11-12,14,17,19-20H2,(H,32,34)(H,33,36) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380543
(CHEMBL2019040)Show SMILES COc1cc2oc(cc(=O)c2cc1OC)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N3O5/c1-41-31-21-26-29(39)22-33(43-30(26)23-32(31)42-2)35(40)37-20-14-8-6-4-3-5-7-13-19-36-34-24-15-9-11-17-27(24)38-28-18-12-10-16-25(28)34/h9,11,15,17,21-23H,3-8,10,12-14,16,18-20H2,1-2H3,(H,36,38)(H,37,40) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50380538
(CHEMBL2019029)Show SMILES O=C(NCCCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc(=O)c2ccccc2o1 Show InChI InChI=1S/C32H37N3O3/c36-28-22-30(38-29-19-11-8-16-25(28)29)32(37)34-21-13-5-3-1-2-4-12-20-33-31-23-14-6-9-17-26(23)35-27-18-10-7-15-24(27)31/h6,8-9,11,14,16-17,19,22H,1-5,7,10,12-13,15,18,20-21H2,(H,33,35)(H,34,37) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.580 | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Qu£mica M£dica
Curated by ChEMBL
| Assay Description Inhibition of horse serum BChE by Ellman's method |
J Med Chem 55: 1303-17 (2012)
Article DOI: 10.1021/jm201460y BindingDB Entry DOI: 10.7270/Q2M32WS2 |
More data for this Ligand-Target Pair | |