Found 28 hits of Enzyme Inhibition Constant Data 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
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cholinesterase
(Homo sapiens (Human)) | BDBM92554
(Coumarin analogue, 3l)Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccccc2OCc2ccccc2)n1 |w:15.16| Show InChI InChI=1S/C26H19N3O3S/c30-25-21(14-19-10-4-7-13-24(19)32-25)22-17-33-26(28-22)29-27-15-20-11-5-6-12-23(20)31-16-18-8-2-1-3-9-18/h1-14,17H,15-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92543
(Coumarin analogue, 3a)Show SMILES COc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:9.9| Show InChI InChI=1S/C20H15N3O3S/c1-25-15-7-4-5-13(9-15)11-21-23-20-22-17(12-27-20)16-10-14-6-2-3-8-18(14)26-19(16)24/h2-10,12H,11H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92545
(Coumarin analogue, 3c)Show SMILES Clc1ccccc1CN=Nc1nc(cs1)-c1cc2ccccc2oc1=O |w:9.10| Show InChI InChI=1S/C19H12ClN3O2S/c20-15-7-3-1-6-13(15)10-21-23-19-22-16(11-26-19)14-9-12-5-2-4-8-17(12)25-18(14)24/h1-9,11H,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92544
(Coumarin analogue, 3b)Show SMILES COc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:8.8| Show InChI InChI=1S/C20H15N3O3S/c1-25-15-8-6-13(7-9-15)11-21-23-20-22-17(12-27-20)16-10-14-4-2-3-5-18(14)26-19(16)24/h2-10,12H,11H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92548
(Coumarin analogue, 3f)Show SMILES Brc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:8.8| Show InChI InChI=1S/C19H12BrN3O2S/c20-14-6-3-4-12(8-14)10-21-23-19-22-16(11-26-19)15-9-13-5-1-2-7-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92553
(Coumarin analogue, 3k)Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1O |w:7.7| Show InChI InChI=1S/C21H17N3O5S/c1-27-17-7-12(8-18(28-2)19(17)25)10-22-24-21-23-15(11-30-21)14-9-13-5-3-4-6-16(13)29-20(14)26/h3-9,11,25H,10H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92551
(Coumarin analogue, 3i)Show SMILES CN(C)c1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:9.9| Show InChI InChI=1S/C21H18N4O2S/c1-25(2)16-9-7-14(8-10-16)12-22-24-21-23-18(13-28-21)17-11-15-5-3-4-6-19(15)27-20(17)26/h3-11,13H,12H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92549
(Coumarin analogue, 3g)Show SMILES Brc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:7.7| Show InChI InChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 74 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92550
(Coumarin analogue, 3h)Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccc(cc2)N(=O)=O)n1 |w:15.16| Show InChI InChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-9,11H,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 81 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92546
(Coumarin analogue, 3d)Show SMILES Clc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:8.8| Show InChI InChI=1S/C19H12ClN3O2S/c20-14-6-3-4-12(8-14)10-21-23-19-22-16(11-26-19)15-9-13-5-1-2-7-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 131 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92547
(Coumarin analogue, 3e)Show SMILES Clc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:7.7| Show InChI InChI=1S/C19H12ClN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 181 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM92552
(Coumarin analogue, 3j)Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1OC |w:7.7| Show InChI InChI=1S/C22H19N3O5S/c1-27-18-8-13(9-19(28-2)20(18)29-3)11-23-25-22-24-16(12-31-22)15-10-14-6-4-5-7-17(14)30-21(15)26/h4-10,12H,11H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 212 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92548
(Coumarin analogue, 3f)Show SMILES Brc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:8.8| Show InChI InChI=1S/C19H12BrN3O2S/c20-14-6-3-4-12(8-14)10-21-23-19-22-16(11-26-19)15-9-13-5-1-2-7-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.05E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92544
(Coumarin analogue, 3b)Show SMILES COc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:8.8| Show InChI InChI=1S/C20H15N3O3S/c1-25-15-8-6-13(7-9-15)11-21-23-20-22-17(12-27-20)16-10-14-4-2-3-5-18(14)26-19(16)24/h2-10,12H,11H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92553
(Coumarin analogue, 3k)Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1O |w:7.7| Show InChI InChI=1S/C21H17N3O5S/c1-27-17-7-12(8-18(28-2)19(17)25)10-22-24-21-23-15(11-30-21)14-9-13-5-3-4-6-16(13)29-20(14)26/h3-9,11,25H,10H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92547
(Coumarin analogue, 3e)Show SMILES Clc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:7.7| Show InChI InChI=1S/C19H12ClN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92550
(Coumarin analogue, 3h)Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccc(cc2)N(=O)=O)n1 |w:15.16| Show InChI InChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-9,11H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92549
(Coumarin analogue, 3g)Show SMILES Brc1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:7.7| Show InChI InChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.47E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92546
(Coumarin analogue, 3d)Show SMILES Clc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:8.8| Show InChI InChI=1S/C19H12ClN3O2S/c20-14-6-3-4-12(8-14)10-21-23-19-22-16(11-26-19)15-9-13-5-1-2-7-17(13)25-18(15)24/h1-9,11H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92545
(Coumarin analogue, 3c)Show SMILES Clc1ccccc1CN=Nc1nc(cs1)-c1cc2ccccc2oc1=O |w:9.10| Show InChI InChI=1S/C19H12ClN3O2S/c20-15-7-3-1-6-13(15)10-21-23-19-22-16(11-26-19)14-9-12-5-2-4-8-17(12)25-18(14)24/h1-9,11H,10H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.41E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92552
(Coumarin analogue, 3j)Show SMILES COc1cc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc(OC)c1OC |w:7.7| Show InChI InChI=1S/C22H19N3O5S/c1-27-18-8-13(9-19(28-2)20(18)29-3)11-23-25-22-24-16(12-31-22)15-10-14-6-4-5-7-17(14)30-21(15)26/h4-10,12H,11H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 6.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92543
(Coumarin analogue, 3a)Show SMILES COc1cccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)c1 |w:9.9| Show InChI InChI=1S/C20H15N3O3S/c1-25-15-7-4-5-13(9-15)11-21-23-20-22-17(12-27-20)16-10-14-6-2-3-8-18(14)26-19(16)24/h2-10,12H,11H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.17E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92554
(Coumarin analogue, 3l)Show SMILES O=c1oc2ccccc2cc1-c1csc(N=NCc2ccccc2OCc2ccccc2)n1 |w:15.16| Show InChI InChI=1S/C26H19N3O3S/c30-25-21(14-19-10-4-7-13-24(19)32-25)22-17-33-26(28-22)29-27-15-20-11-5-6-12-23(20)31-16-18-8-2-1-3-9-18/h1-14,17H,15-16H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.47E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM92551
(Coumarin analogue, 3i)Show SMILES CN(C)c1ccc(CN=Nc2nc(cs2)-c2cc3ccccc3oc2=O)cc1 |w:9.9| Show InChI InChI=1S/C21H18N4O2S/c1-25(2)16-9-7-14(8-10-16)12-22-24-21-23-18(13-28-21)17-11-15-5-3-4-6-19(15)27-20(17)26/h3-11,13H,12H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.96E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50022775
((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 2.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50022775
((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 4.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
COMSATS Institute of Information Technology
| Assay Description
Inhibition assay using AChE and BuChE. |
Chem Biol Drug Des 80: 605-15 (2012)
Article DOI: 10.1111/j.1747-0285.2012.01435.x
BindingDB Entry DOI: 10.7270/Q28P5Z3T |
More data for this
Ligand-Target Pair | |
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