new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 376 hits with Last Name = 'lópez' and Initial = 'mg'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
20.2n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50317074
PNG
(CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...)
Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C
Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
24n/an/an/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown orign) by Lineweaver-Burke plot


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262340
PNG
(11-Amino-3,3-dimethyl-12-p-tolyl-3,4,5,7,8,9,10,12...)
Show SMILES Cc1ccc(cc1)C1C2C(=O)CC(C)(C)CC2=Nc2nc3CCCCc3c(N)c12 |c:18|
Show InChI InChI=1S/C25H29N3O/c1-14-8-10-15(11-9-14)20-21-18(12-25(2,3)13-19(21)29)28-24-22(20)23(26)16-6-4-5-7-17(16)27-24/h8-11,20-21H,4-7,12-13H2,1-3H3,(H2,26,27)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
38.9n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262341
PNG
(11-Amino-12-(4-methoxy-phenyl)-3,3-dimethyl-3,4,5,...)
Show SMILES COc1ccc(cc1)C1C2C(=O)CC(C)(C)CC2=Nc2nc3CCCCc3c(N)c12 |c:19|
Show InChI InChI=1S/C25H29N3O2/c1-25(2)12-18-21(19(29)13-25)20(14-8-10-15(30-3)11-9-14)22-23(26)16-6-4-5-7-17(16)27-24(22)28-18/h8-11,20-21H,4-7,12-13H2,1-3H3,(H2,26,27)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
41.9n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262282
PNG
(11-Amino-3,3-dimethyl-12-phenyl-3,4,5,7,8,9,10,12-...)
Show SMILES CC1(C)CC(=O)C2C(c3ccccc3)c3c(N)c4CCCCc4nc3N=C2C1 |c:28|
Show InChI InChI=1S/C24H27N3O/c1-24(2)12-17-20(18(28)13-24)19(14-8-4-3-5-9-14)21-22(25)15-10-6-7-11-16(15)26-23(21)27-17/h3-5,8-9,19-20H,6-7,10-13H2,1-2H3,(H2,25,26)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
61.3n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262339
PNG
(11-Amino-12-(4-fluoro-phenyl)-3,3-dimethyl-3,4,5,7...)
Show SMILES CC1(C)CC(=O)C2C(c3ccc(F)cc3)c3c(N)c4CCCCc4nc3N=C2C1 |c:29|
Show InChI InChI=1S/C24H26FN3O/c1-24(2)11-17-20(18(29)12-24)19(13-7-9-14(25)10-8-13)21-22(26)15-5-3-4-6-16(15)27-23(21)28-17/h7-10,19-20H,3-6,11-12H2,1-2H3,(H2,26,27)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
106n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384793
PNG
(CHEMBL2037384)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3cc12
Show InChI InChI=1S/C16H18N6O/c1-8(23)18-15-11-7-10-13(17)9-5-3-4-6-12(9)19-14(10)20-16(11)22(2)21-15/h7H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,23)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
155n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Mixed type inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50262342
PNG
(11-Amino-3,3-dimethyl-12-pyridin-4-yl-3,4,5,7,8,9,...)
Show SMILES CC1(C)CC(=O)C2C(c3ccncc3)c3c(N)c4CCCCc4nc3N=C2C1 |c:28|
Show InChI InChI=1S/C23H26N4O/c1-23(2)11-16-19(17(28)12-23)18(13-7-9-25-10-8-13)20-21(24)14-5-3-4-6-15(14)26-22(20)27-16/h7-10,18-19H,3-6,11-12H2,1-2H3,(H2,24,26)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
157n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
428n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus AChE by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
6.80E+3n/an/an/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
8.60E+3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Binding affinity to Electrophorus electricus AChE peripheral anionic site


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
8.90E+3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Binding affinity to Electrophorus electricus AChE peripheral anionic site


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324068
PNG
(2-Chloro-6-(piperidin-1-yl)pyridine-3,5-dicarbonit...)
Show SMILES Clc1nc(N2CCCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C12H11ClN4/c13-11-9(7-14)6-10(8-15)12(16-11)17-4-2-1-3-5-17/h6H,1-5H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.72E+4n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Non competitive inhibition of Electrophorus electricus AChE by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50322767
PNG
(2-Methyl-7-{[8-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Cc1ccc2ccc(CNCCCCCCCCNc3c4CCCCc4nc4ccccc34)c(O)c2n1
Show InChI InChI=1S/C32H40N4O/c1-23-16-17-24-18-19-25(32(37)30(24)35-23)22-33-20-10-4-2-3-5-11-21-34-31-26-12-6-8-14-28(26)36-29-15-9-7-13-27(29)31/h6,8,12,14,16-19,33,37H,2-5,7,9-11,13,15,20-22H2,1H3,(H,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50322768
PNG
(5-Chloro-7-{[9-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)cc(Cl)c2cccnc12
Show InChI InChI=1S/C32H39ClN4O/c33-27-21-23(32(38)31-24(27)15-12-20-36-31)22-34-18-10-4-2-1-3-5-11-19-35-30-25-13-6-8-16-28(25)37-29-17-9-7-14-26(29)30/h6,8,12-13,15-16,20-21,34,38H,1-5,7,9-11,14,17-19,22H2,(H,35,37)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002644
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC(C)OC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:23.25,c:6,t:9|
Show InChI InChI=1S/C26H25N3O9S/c1-14(2)38-26(32)22-16(4)27-15(3)21(23(22)17-9-5-7-11-19(17)29(33)34)25(31)37-13-28-24(30)18-10-6-8-12-20(18)39(28,35)36/h5-12,14,23,31H,13H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50322767
PNG
(2-Methyl-7-{[8-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Cc1ccc2ccc(CNCCCCCCCCNc3c4CCCCc4nc4ccccc34)c(O)c2n1
Show InChI InChI=1S/C32H40N4O/c1-23-16-17-24-18-19-25(32(37)30(24)35-23)22-33-20-10-4-2-3-5-11-21-34-31-26-12-6-8-14-28(26)36-29-15-9-7-13-27(29)31/h6,8,12,14,16-19,33,37H,2-5,7,9-11,13,15,20-22H2,1H3,(H,34,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002628
PNG
(4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-p...)
Show SMILES COCCOC(=O)C1C(C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C1C)c1cccc(Cl)c1Cl |c:30,t:27|
Show InChI InChI=1S/C26H24Cl2N2O8S/c1-14-20(25(32)37-12-11-36-3)22(17-8-6-9-18(27)23(17)28)21(15(2)29-14)26(33)38-13-30-24(31)16-7-4-5-10-19(16)39(30,34)35/h4-10,20,22H,11-13H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10|
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.90n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002603
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CCOC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:22.24,c:5,t:8|
Show InChI InChI=1S/C25H23N3O9S/c1-4-36-24(30)20-14(2)26-15(3)21(22(20)16-8-7-9-17(12-16)28(32)33)25(31)37-13-27-23(29)18-10-5-6-11-19(18)38(27,34)35/h5-12,22,31H,4,13H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.30n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002613
PNG
(2,6-Dimethyl-4-(2-trifluoromethyl-phenyl)-1,4-dihy...)
Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC1CCCCO1)c1ccccc1C(F)(F)F)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O |c:4,t:1|
Show InChI InChI=1S/C30H29F3N2O8S/c1-17-24(28(37)42-15-19-9-7-8-14-41-19)26(20-10-3-5-12-22(20)30(31,32)33)25(18(2)34-17)29(38)43-16-35-27(36)21-11-4-6-13-23(21)44(35,39)40/h3-6,10-13,19,24,26H,7-9,14-16H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.60n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50322766
PNG
(7-{[9-(1,2,3,4-Tetrahydroacridin-9-ylamino)nonylam...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)ccc2cccnc12
Show InChI InChI=1S/C32H40N4O/c37-32-25(19-18-24-13-12-22-34-30(24)32)23-33-20-10-4-2-1-3-5-11-21-35-31-26-14-6-8-16-28(26)36-29-17-9-7-15-27(29)31/h6,8,12-14,16,18-19,22,33,37H,1-5,7,9-11,15,17,20-21,23H2,(H,35,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002607
PNG
(4-(2,3-Dichloro-phenyl)-2,6-dimethyl-1,4-dihydro-p...)
Show SMILES COC(=O)C1C(C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)=C(C)N=C1C)c1cccc(Cl)c1Cl |c:27,t:24|
Show InChI InChI=1S/C24H20Cl2N2O7S/c1-12-18(23(30)34-3)20(15-8-6-9-16(25)21(15)26)19(13(2)27-12)24(31)35-11-28-22(29)14-7-4-5-10-17(14)36(28,32)33/h4-10,18,20H,11H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.10n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002626
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES COCCOC(=[OH+])C1=C(C)N=C(C)C(C1c1ccccc1[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:24.26,c:7,t:10|
Show InChI InChI=1S/C26H25N3O10S/c1-15-21(25(31)38-13-12-37-3)23(17-8-4-6-10-19(17)29(33)34)22(16(2)27-15)26(32)39-14-28-24(30)18-9-5-7-11-20(18)40(28,35)36/h4-11,23,32H,12-14H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.10n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by Ellman's method


Bioorg Med Chem 19: 122-33 (2011)


Article DOI: 10.1016/j.bmc.2010.11.040
BindingDB Entry DOI: 10.7270/Q22R3RX5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50322766
PNG
(7-{[9-(1,2,3,4-Tetrahydroacridin-9-ylamino)nonylam...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)ccc2cccnc12
Show InChI InChI=1S/C32H40N4O/c37-32-25(19-18-24-13-12-22-34-30(24)32)23-33-20-10-4-2-1-3-5-11-21-35-31-26-14-6-8-16-28(26)36-29-17-9-7-15-27(29)31/h6,8,12-14,16,18-19,22,33,37H,1-5,7,9-11,15,17,20-21,23H2,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50322767
PNG
(2-Methyl-7-{[8-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Cc1ccc2ccc(CNCCCCCCCCNc3c4CCCCc4nc4ccccc34)c(O)c2n1
Show InChI InChI=1S/C32H40N4O/c1-23-16-17-24-18-19-25(32(37)30(24)35-23)22-33-20-10-4-2-3-5-11-21-34-31-26-12-6-8-14-28(26)36-29-15-9-7-13-27(29)31/h6,8,12,14,16-19,33,37H,2-5,7,9-11,13,15,20-22H2,1H3,(H,34,36)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.5n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50322768
PNG
(5-Chloro-7-{[9-(1,2,3,4-tetrahydroacridin-9-ylamin...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)cc(Cl)c2cccnc12
Show InChI InChI=1S/C32H39ClN4O/c33-27-21-23(32(38)31-24(27)15-12-20-36-31)22-34-18-10-4-2-1-3-5-11-19-35-30-25-13-6-8-16-28(25)37-29-17-9-7-14-26(29)30/h6,8,12-13,15-16,20-21,34,38H,1-5,7,9-11,14,17-19,22H2,(H,35,37)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.5n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50322777
PNG
(2-Methyl-7-{[10-(1,2,3,4-tetrahydroacridin-9-ylami...)
Show SMILES Cc1ccc2ccc(CNCCCCCCCCCCNc3c4CCCCc4nc4ccccc34)c(O)c2n1
Show InChI InChI=1S/C34H44N4O/c1-25-18-19-26-20-21-27(34(39)32(26)37-25)24-35-22-12-6-4-2-3-5-7-13-23-36-33-28-14-8-10-16-30(28)38-31-17-11-9-15-29(31)33/h8,10,14,16,18-21,35,39H,2-7,9,11-13,15,17,22-24H2,1H3,(H,36,38)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002600
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OC(C)(C)C |w:8.9,c:4,t:1|
Show InChI InChI=1S/C27H27N3O9S/c1-15-21(25(32)38-14-29-24(31)19-11-6-7-12-20(19)40(29,36)37)23(17-9-8-10-18(13-17)30(34)35)22(16(2)28-15)26(33)39-27(3,4)5/h6-13,23,32H,14H2,1-5H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7.80n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-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
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 8.20n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Instituto de Qu£mica M£dica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE by Ellman's method


Eur J Med Chem 45: 6152-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.039
BindingDB Entry DOI: 10.7270/Q2KW5G84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Instituto de Qu£mica M£dica

Curated by ChEMBL


Assay Description
Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method


Eur J Med Chem 46: 2224-35 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.003
BindingDB Entry DOI: 10.7270/Q2X34XWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002643
PNG
(4-(2-Chloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyrid...)
Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC1CCCO1)c1ccccc1Cl)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O |c:4,t:1|
Show InChI InChI=1S/C28H27ClN2O8S/c1-16-23(27(33)38-14-18-8-7-13-37-18)25(19-9-3-5-11-21(19)29)24(17(2)30-16)28(34)39-15-31-26(32)20-10-4-6-12-22(20)40(31,35)36/h3-6,9-12,18,23,25H,7-8,13-15H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 10n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Instituto de Quimica Medica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of BuChE in horse serum by Ellman method


J Med Chem 52: 7249-57 (2009)


Article DOI: 10.1021/jm900628z
BindingDB Entry DOI: 10.7270/Q2668DB1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002635
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OCC1CCCCO1 |w:8.9,c:4,t:1|
Show InChI InChI=1S/C29H29N3O10S/c1-17-24(28(34)41-15-21-10-5-6-13-40-21)26(19-8-7-9-20(14-19)32(36)37)25(18(2)30-17)29(35)42-16-31-27(33)22-11-3-4-12-23(22)43(31,38)39/h3-4,7-9,11-12,14,21,26,35H,5-6,10,13,15-16H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 13n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8960
PNG
((+/-)-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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 13.4n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50333148
PNG
(5-Amino-2-(dimethylamino)-6,7,8,9-tetrahydrobenzo[...)
Show SMILES CN(C)c1nc2nc3CCCCc3c(N)c2cc1C#N
Show InChI InChI=1S/C15H17N5/c1-20(2)15-9(8-16)7-11-13(17)10-5-3-4-6-12(10)18-14(11)19-15/h7H,3-6H2,1-2H3,(H2,17,18,19)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 19: 122-33 (2011)


Article DOI: 10.1016/j.bmc.2010.11.040
BindingDB Entry DOI: 10.7270/Q22R3RX5
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002621
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O |w:21.23,c:4,t:7|
Show InChI InChI=1S/C24H21N3O9S/c1-13-19(23(29)35-3)21(15-7-6-8-16(11-15)27(31)32)20(14(2)25-13)24(30)36-12-26-22(28)17-9-4-5-10-18(17)37(26,33)34/h4-11,21,30H,12H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 15n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50322766
PNG
(7-{[9-(1,2,3,4-Tetrahydroacridin-9-ylamino)nonylam...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)ccc2cccnc12
Show InChI InChI=1S/C32H40N4O/c37-32-25(19-18-24-13-12-22-34-30(24)32)23-33-20-10-4-2-1-3-5-11-21-35-31-26-14-6-8-16-28(26)36-29-17-9-7-15-27(29)31/h6,8,12-14,16,18-19,22,33,37H,1-5,7,9-11,15,17,20-21,23H2,(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50322766
PNG
(7-{[9-(1,2,3,4-Tetrahydroacridin-9-ylamino)nonylam...)
Show SMILES Oc1c(CNCCCCCCCCCNc2c3CCCCc3nc3ccccc23)ccc2cccnc12
Show InChI InChI=1S/C32H40N4O/c37-32-25(19-18-24-13-12-22-34-30(24)32)23-33-20-10-4-2-1-3-5-11-21-35-31-26-14-6-8-16-28(26)36-29-17-9-7-15-27(29)31/h6,8,12-14,16,18-19,22,33,37H,1-5,7,9-11,15,17,20-21,23H2,(H,35,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte AChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50322770
PNG
(7-{[7-(1,2,3,4-Tetrahydroacridin-9-ylamino)heptyla...)
Show SMILES Oc1c(CNCCCCCCCNc2c3CCCCc3nc3ccccc23)ccc2cccnc12
Show InChI InChI=1S/C30H36N4O/c35-30-23(17-16-22-11-10-20-32-28(22)30)21-31-18-8-2-1-3-9-19-33-29-24-12-4-6-14-26(24)34-27-15-7-5-13-25(27)29/h4,6,10-12,14,16-17,20,31,35H,1-3,5,7-9,13,15,18-19,21H2,(H,33,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Instituto de Quimica Medica

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte AChE by Ellman's reaction


J Med Chem 53: 4927-37 (2010)


Article DOI: 10.1021/jm100329q
BindingDB Entry DOI: 10.7270/Q22Z15QR
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002631
PNG
(2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(c1)[N+]([O-])=O)C(=[OH+])OCC1CCCO1 |w:8.9,c:4,t:1|
Show InChI InChI=1S/C28H27N3O10S/c1-16-23(27(33)40-14-20-9-6-12-39-20)25(18-7-5-8-19(13-18)31(35)36)24(17(2)29-16)28(34)41-15-30-26(32)21-10-3-4-11-22(21)42(30,37)38/h3-5,7-8,10-11,13,20,25,34H,6,9,12,14-15H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 25n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50002580
PNG
(2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1=C([O-])OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+]([O-])=O)C(=[OH+])OCC1CCCCO1 |w:8.9,c:4,t:1|
Show InChI InChI=1S/C29H29N3O10S/c1-17-24(28(34)41-15-19-9-7-8-14-40-19)26(20-10-3-5-12-22(20)32(36)37)25(18(2)30-17)29(35)42-16-31-27(33)21-11-4-6-13-23(21)43(31,38)39/h3-6,10-13,19,26,35H,7-9,14-16H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 25n/an/an/an/an/an/a



Alter, S.A.

Curated by ChEMBL


Assay Description
Blockade of calcium-evoked contractions in depolarized aortic strips


J Med Chem 35: 2407-14 (1992)


BindingDB Entry DOI: 10.7270/Q2BV7H7B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50333150
PNG
(5-Amino-2-piperidin-1-yl-6,7,8,9-tetrahydrobenzo[1...)
Show SMILES Nc1c2CCCCc2nc2nc(N3CCCCC3)c(cc12)C#N
Show InChI InChI=1S/C18H21N5/c19-11-12-10-14-16(20)13-6-2-3-7-15(13)21-17(14)22-18(12)23-8-4-1-5-9-23/h10H,1-9H2,(H2,20,21,22)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 19: 122-33 (2011)


Article DOI: 10.1016/j.bmc.2010.11.040
BindingDB Entry DOI: 10.7270/Q22R3RX5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Universidad Autonoma de Madrid

Curated by ChEMBL


Assay Description
Displacement of propidium iodide from AChE in bovine erythrocytes after 15 mins by fluorescence plate reader


J Med Chem 53: 5129-43 (2010)


Article DOI: 10.1021/jm901902w
BindingDB Entry DOI: 10.7270/Q25T3MFV
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 376 total )  |  Next  |  Last  >>
Jump to: