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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'jimeno' and Initial = 'ml'   
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))
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)
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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
Cholinesterase


(Equus caballus (Horse))
BDBM50550232
PNG
(CHEMBL4762083)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50550236
PNG
(CHEMBL4759893)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50550234
PNG
(CHEMBL4784757)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50550235
PNG
(CHEMBL4790426)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550232
PNG
(CHEMBL4762083)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50550231
PNG
(CHEMBL4752488)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50369070
PNG
(CHEMBL1793839)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H62N12O8/c1-3-24(2)33(37(58)51-31(39(60)61)23-25-10-5-4-6-11-25)52-35(56)30(22-26-15-17-27(54)18-16-26)50-36(57)32-14-9-21-53(32)38(59)29(13-8-20-48-41(45)46)49-34(55)28(42)12-7-19-47-40(43)44/h4-6,10-11,15-18,24,28-33,54H,3,7-9,12-14,19-23,42H2,1-2H3,(H,49,55)(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t24-,28+,29+,30+,31+,32+,33-/m1/s1
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Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Cholinesterase


(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)
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n/an/a 5.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(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)
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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)
Cholinesterase


(Equus caballus (Horse))
BDBM50550230
PNG
(CHEMBL4761802)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 5.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550230
PNG
(CHEMBL4761802)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 7.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033671
PNG
((S)-2-{(R)-2-[2-({1-[2-(2-Amino-5-guanidino-pentan...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C41H62N12O8/c1-24(2)21-32(39(60)61)52-36(57)30(22-25-9-4-3-5-10-25)50-35(56)31(23-26-14-16-27(54)17-15-26)51-37(58)33-13-8-20-53(33)38(59)29(12-7-19-48-41(45)46)49-34(55)28(42)11-6-18-47-40(43)44/h3-5,9-10,14-17,24,28-33,54H,6-8,11-13,18-23,42H2,1-2H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t28-,29-,30+,31-,32-,33-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50550229
PNG
(CHEMBL4755679)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 8.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550234
PNG
(CHEMBL4784757)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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n/an/a 8.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50240845
PNG
((S)-2-{(2S,3R)-2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Amin...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25+,26+,27+,28+,29+,30+/m1/s1
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Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50550233
PNG
(CHEMBL4762095)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550236
PNG
(CHEMBL4759893)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033670
PNG
((S)-2-[(R)-5-({1-[2-(2-Amino-5-guanidino-pentanoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H63N11O8/c1-25(2)21-33(40(60)61)52-36(56)28(22-26-9-4-3-5-10-26)24-35(55)32(23-27-14-16-29(54)17-15-27)51-38(58)34-13-8-20-53(34)39(59)31(12-7-19-49-42(46)47)50-37(57)30(43)11-6-18-48-41(44)45/h3-5,9-10,14-17,25,28,30-34,54H,6-8,11-13,18-24,43H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t28-,30?,31?,32?,33+,34?/m1/s1
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Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550229
PNG
(CHEMBL4755679)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550231
PNG
(CHEMBL4752488)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550235
PNG
(CHEMBL4790426)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50550236
PNG
(CHEMBL4759893)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's met...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
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)
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TBA

Assay Description
Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's met...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE 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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50550233
PNG
(CHEMBL4762095)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50550236
PNG
(CHEMBL4759893)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's metho...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
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)
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TBA

Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)
BDBM175526
PNG
(US9120744, CDE-002)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35+,41+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...


J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
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)
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n/an/a 69n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE 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
Anthrax toxin receptor 2


(Homo sapiens)
BDBM50522442
PNG
(CHEMBL383306)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35+,41-/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...


J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033677
PNG
((S,R)5-[1-{1-[2-[1-amino-4-amino(imino)methylamino...)
Show SMILES CCC(C)[C@@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)C(=O)C[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H63N11O8/c1-3-25(2)35(34(55)24-28(40(60)61)22-26-10-5-4-6-11-26)52-37(57)32(23-27-15-17-29(54)18-16-27)51-38(58)33-14-9-21-53(33)39(59)31(13-8-20-49-42(46)47)50-36(56)30(43)12-7-19-48-41(44)45/h4-6,10-11,15-18,25,28,30-33,35,54H,3,7-9,12-14,19-24,43H2,1-2H3,(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t25?,28-,30?,31?,32?,33?,35-/m1/s1
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Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)
BDBM50522441
PNG
(CHEMBL4557794)
Show SMILES Oc1ccc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H]2OC(=O)c2ccc(O)c(O)c2O)c(O)c1O |r|
Show InChI InChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35+,41+/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...


J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)
BDBM50522452
PNG
(CHEMBL4469305)
Show SMILES OC1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27+,28+,29-,34?/m1/s1
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Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...


J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033667
PNG
((S,S)2-{1-[2-{1-[2-[1-amino-4-amino(imino)methylam...)
Show SMILES CCC(C)C(NC(C#N)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)C(=O)NC(CC(C)C)C(O)=O
Show InChI InChI=1S/C39H65N13O7/c1-5-23(4)32(35(56)51-29(37(58)59)19-22(2)3)48-30(21-40)28(20-24-12-14-25(53)15-13-24)50-34(55)31-11-8-18-52(31)36(57)27(10-7-17-47-39(44)45)49-33(54)26(41)9-6-16-46-38(42)43/h12-15,22-23,26-32,48,53H,5-11,16-20,41H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,58,59)(H4,42,43,46)(H4,44,45,47)/t23?,26?,27?,28-,29?,30?,31?,32?/m1/s1
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Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT (neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50550232
PNG
(CHEMBL4762083)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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TBA

Assay Description
Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's metho...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50550232
PNG
(CHEMBL4762083)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccccc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
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TBA

Assay Description
Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's met...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384792
PNG
(CHEMBL2037385)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3c(-c3ccccc3)c12
Show InChI InChI=1S/C22H22N6O/c1-12(29)24-21-18-16(13-8-4-3-5-9-13)17-19(23)14-10-6-7-11-15(14)25-20(17)26-22(18)28(2)27-21/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,23,25,26)(H,24,27,29)
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n/an/a 230n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE 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
Cholinesterase


(Homo sapiens (Human))
BDBM50550234
PNG
(CHEMBL4784757)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's met...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50550233
PNG
(CHEMBL4762095)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's met...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50550235
PNG
(CHEMBL4790426)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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TBA

Assay Description
Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's met...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
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)
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TBA

Assay Description
Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's metho...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384794
PNG
(CHEMBL2037380)
Show SMILES Cn1nc2nc3CCCCc3c(N)c2c1C#N
Show InChI InChI=1S/C12H13N5/c1-17-9(6-13)10-11(14)7-4-2-3-5-8(7)15-12(10)16-17/h2-5,14H2,1H3
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University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE 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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384796
PNG
(CHEMBL2037382)
Show SMILES Cn1nc2nc3CCCCc3c(N)c2c1C(N)=O
Show InChI InChI=1S/C12H15N5O/c1-17-10(11(14)18)8-9(13)6-4-2-3-5-7(6)15-12(8)16-17/h2-5,13H2,1H3,(H2,14,18)
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n/an/a 600n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE 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
Anthrax toxin receptor 2


(Homo sapiens)
BDBM50241052
PNG
(1,2,3,4,6-Pgg | 1,2,3,4,6-pentakis-O-(3,4,5-trihyd...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
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n/an/a 607n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...


J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033668
PNG
((R,S)5-[1-{1-[2-[1-amino-4-amino(imino)methylamino...)
Show SMILES CCC(C)[C@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)C(=O)C[C@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H63N11O8/c1-3-25(2)35(34(55)24-28(40(60)61)22-26-10-5-4-6-11-26)52-37(57)32(23-27-15-17-29(54)18-16-27)51-38(58)33-14-9-21-53(33)39(59)31(13-8-20-49-42(46)47)50-36(56)30(43)12-7-19-48-41(44)45/h4-6,10-11,15-18,25,28,30-33,35,54H,3,7-9,12-14,19-24,43H2,1-2H3,(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t25?,28-,30?,31?,32?,33?,35-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Anthrax toxin receptor 2


(Homo sapiens)
BDBM50522447
PNG
(CHEMBL4440070)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](COC(=O)c3ccc(O)c(O)c3O)O[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@H]2OC(=O)c2ccc(O)c(O)c2O)O[C@H](COC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O |r|
Show InChI InChI=1S/C68H54O43/c69-27-9-1-19(37(77)45(27)85)59(93)101-17-35-53(105-61(95)21-3-11-29(71)47(87)39(21)79)55(106-62(96)22-4-12-30(72)48(88)40(22)80)57(108-64(98)24-6-14-32(74)50(90)42(24)82)67(103-35)110-54-36(18-102-60(94)20-2-10-28(70)46(86)38(20)78)104-68(111-66(100)26-8-16-34(76)52(92)44(26)84)58(109-65(99)25-7-15-33(75)51(91)43(25)83)56(54)107-63(97)23-5-13-31(73)49(89)41(23)81/h1-16,35-36,53-58,67-92H,17-18H2/t35-,36-,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM

Curated by ChEMBL


Assay Description
Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL...


J Med Chem 62: 3958-3970 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01988
BindingDB Entry DOI: 10.7270/Q2CZ3BKK
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033678
PNG
((S,S)5-[1-{1-[2-[1-amino-4-amino(imino)methylamino...)
Show SMILES CCC(C)[C@@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)C(=O)C[C@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H63N11O8/c1-3-25(2)35(34(55)24-28(40(60)61)22-26-10-5-4-6-11-26)52-37(57)32(23-27-15-17-29(54)18-16-27)51-38(58)33-14-9-21-53(33)39(59)31(13-8-20-49-42(46)47)50-36(56)30(43)12-7-19-48-41(44)45/h4-6,10-11,15-18,25,28,30-33,35,54H,3,7-9,12-14,19-24,43H2,1-2H3,(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t25?,28-,30?,31?,32?,33?,35+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Rattus norvegicus)
BDBM50033675
PNG
((S)-2-[(S)-5-({1-[2-(2-Amino-5-guanidino-pentanoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H63N11O8/c1-25(2)21-33(40(60)61)52-36(56)28(22-26-9-4-3-5-10-26)24-35(55)32(23-27-14-16-29(54)17-15-27)51-38(58)34-13-8-20-53(34)39(59)31(12-7-19-49-42(46)47)50-37(57)30(43)11-6-18-48-41(44)45/h3-5,9-10,14-17,25,28,30-34,54H,6-8,11-13,18-24,43H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t28-,30?,31?,32?,33-,34?/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer


J Med Chem 38: 1015-21 (1995)


BindingDB Entry DOI: 10.7270/Q2DZ08ZV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50550234
PNG
(CHEMBL4784757)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)\C=C\c3ccc(O)c(OC)c3)c2c1
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n/an/a 1.29E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's metho...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2WH2TMM
More data for this
Ligand-Target Pair
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