Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50045595 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 |
|---|
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM8960
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM36552
(Prochelators, 2)Show InChI InChI=1S/C17H19N3O2/c1-5-11-20(4)12-13-8-9-15(22-17(21)19(2)3)16-14(13)7-6-10-18-16/h1,6-10H,11-12H2,2-4H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 520 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069802
(CHEMBL3407581)Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4C)CC3)ccc2n1C Show InChI InChI=1S/C30H39N3O/c1-5-16-31(3)23-28-20-27-21-29(12-13-30(27)32(28)4)34-19-8-10-25-14-17-33(18-15-25)22-26-11-7-6-9-24(26)2/h1,6-7,9,11-13,20-21,25H,8,10,14-19,22-23H2,2-4H3 | 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 | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50359391
(CHEMBL1929421)Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C Show InChI InChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069805
(CHEMBL3407585)Show SMILES C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 Show InChI InChI=1S/C27H35N3O/c1-2-14-28-20-25-18-24-19-26(10-11-27(24)29-25)31-17-6-9-22-12-15-30(16-13-22)21-23-7-4-3-5-8-23/h2-5,7-8,10-11,18-19,22,28-29H,1,6,9,12-17,20-21H2 | 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 | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069806
(CHEMBL3407584)Show SMILES C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 Show InChI InChI=1S/C27H33N3O/c1-2-14-28-20-25-18-24-19-26(10-11-27(24)29-25)31-17-6-9-22-12-15-30(16-13-22)21-23-7-4-3-5-8-23/h1,3-5,7-8,10-11,18-19,22,28-29H,6,9,12-17,20-21H2 | 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 | 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069808
(CHEMBL3407582)Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C Show InChI InChI=1S/C35H43N5O3/c1-6-18-38(4)25-29-22-28-23-30(12-13-32(28)39(29)5)42-21-8-9-26-15-19-40(20-16-26)24-27-11-14-33(43-35(41)37(2)3)34-31(27)10-7-17-36-34/h1,7,10-14,17,22-23,26H,8-9,15-16,18-21,24-25H2,2-5H3 | 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 | 8.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069804
(CHEMBL3407586)Show SMILES CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 Show InChI InChI=1S/C26H32N2O3/c1-2-30-26(29)25-18-22-17-23(10-11-24(22)27-25)31-16-6-9-20-12-14-28(15-13-20)19-21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18,20,27H,2,6,9,12-16,19H2,1H3 | 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 | 9.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069803
(CHEMBL3407587)Show SMILES OCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 Show InChI InChI=1S/C24H30N2O2/c27-18-22-15-21-16-23(8-9-24(21)25-22)28-14-4-7-19-10-12-26(13-11-19)17-20-5-2-1-3-6-20/h1-3,5-6,8-9,15-16,19,25,27H,4,7,10-14,17-18H2 | 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 | 1.36E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50069807
(CHEMBL3407583)Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 Show InChI InChI=1S/C28H35N3O/c1-3-15-30(2)22-26-19-25-20-27(11-12-28(25)29-26)32-18-7-10-23-13-16-31(17-14-23)21-24-8-5-4-6-9-24/h1,4-6,8-9,11-12,19-20,23,29H,7,10,13-18,21-22H2,2H3 | 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 | 1.54E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratorio de Qu�mica M�dica, (IQOG, CSIC)
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for 15 mins |
J Med Chem 57: 10455-63 (2014)
Article DOI: 10.1021/jm501501a
BindingDB Entry DOI: 10.7270/Q2WS8VX3 |
More data for this
Ligand-Target Pair | |
Search and Browse
