Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50002758 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 |
|---|
Coagulation factor X
(Homo sapiens (Human)) | BDBM50462575
(CHEMBL4238121)Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r| Show InChI InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of factor 10a (unknown origin) pre-incubated for 2 hrs before fluorescence substrate addition and measured after 5 mins by fluorescence as... |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bifunctional ligase/repressor BirA
(Staphylococcus aureus) | BDBM161470
(US9108978, 4.01)Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12 |r| Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus biotin protein ligase by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM84460
(HIV-1 PR Inhibitor, compound 6)Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r| Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Chitinase B
(Serratia marcescens) | BDBM50462584
(CHEMBL4245260)Show SMILES CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of Serratia marcescens 6x-His-tagged ChiB after 20 hrs by LCMS-SIR analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50462574
(CHEMBL4241044)Show SMILES ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1 |r| Show InChI InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of human IDE using insulin as substrate preincubated for 10 mis followed by substrate addition and measured after 30 mins |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50462579
(CHEMBL4250387)Show InChI InChI=1S/C17H19NO4S2/c1-2-22-17(19)15-5-3-4-14(10-15)12-23-11-13-6-8-16(9-7-13)24(18,20)21/h3-10H,2,11-12H2,1H3,(H2,18,20,21) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of CA2 (unknown origin) |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50462583
(CHEMBL1234901)Show SMILES Ic1ccc(cc1)S(=O)(=O)NCc1cn(CC(=O)N2CCC(CC2)c2nc(no2)-c2cccs2)nn1 Show InChI InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 580 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462577
(CHEMBL4243833)Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462581
(CHEMBL4246013)Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50149201
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21 Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462580
(CHEMBL4239268)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 Show InChI InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50462581
(CHEMBL4246013)Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50044548
(CHEMBL3314092)Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m0/s1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50462576
(CHEMBL4249808)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 Show InChI InChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50462582
(CHEMBL4250783)Show SMILES CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc12 Show InChI InChI=1S/C27H33N3/c1-4-30(3,5-2)19-11-18-29-26-15-10-9-14-24(26)23-17-16-22(28)20-25(23)27(29)21-12-7-6-8-13-21/h6-10,12-17,20H,4-5,11,18-19,28H2,1-3H3/q+2 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50149201
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21 Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50044548
(CHEMBL3314092)Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50044549
(CHEMBL3314093)Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m1/s1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50462580
(CHEMBL4239268)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 Show InChI InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50462578
(CHEMBL4239697)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 Show InChI InChI=1S/C42H44N8/c43-30-18-20-33-34-21-19-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-10-1-2-11-25-50-32(28-46-48-50)22-23-45-41-35-14-6-8-16-38(35)47-39-17-9-7-15-36(39)41/h3-6,8,12-14,16,18-21,26-28,44H,1-2,7,9-11,15,17,22-25,43H2,(H,45,47)/p+1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM50462577
(CHEMBL4243833)Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m1/s1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462576
(CHEMBL4249808)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 Show InChI InChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50044549
(CHEMBL3314093)Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Electrophorus electricus (Electric eel)) | BDBM8961
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) | UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462578
(CHEMBL4239697)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 Show InChI InChI=1S/C42H44N8/c43-30-18-20-33-34-21-19-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-10-1-2-11-25-50-32(28-46-48-50)22-23-45-41-35-14-6-8-16-38(35)47-39-17-9-7-15-36(39)41/h3-6,8,12-14,16,18-21,26-28,44H,1-2,7,9-11,15,17,22-25,43H2,(H,45,47)/p+1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
University of Groningen
Curated by ChEMBL
| Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis |
J Med Chem 61: 9395-9409 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C |
More data for this
Ligand-Target Pair | |
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