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Compile Data Set for Download or QSAR

Found 310 hits with Last Name = 'guarino' and Initial = 'e'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.0100n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.0600n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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0.230n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.780n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.800n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.820n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322373
PNG
(1-(3-chlorophenyl)-4-(6-(4-(3-methoxyphenyl)pipera...)
Show SMILES COc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C27H39ClN4O/c1-33-27-11-7-10-26(23-27)32-20-16-30(17-21-32)13-5-3-2-4-12-29-14-18-31(19-15-29)25-9-6-8-24(28)22-25/h6-11,22-23H,2-5,12-21H2,1H3
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1n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50322374
PNG
(1,6-bis(4-phenylpiperazin-1-yl)hexane | CHEMBL1172...)
Show SMILES C(CCCN1CCN(CC1)c1ccccc1)CCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H38N4/c1(9-15-27-17-21-29(22-18-27)25-11-5-3-6-12-25)2-10-16-28-19-23-30(24-20-28)26-13-7-4-8-14-26/h3-8,11-14H,1-2,9-10,15-24H2
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1n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265253
PNG
((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/s2
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1.33n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005188
PNG
(CHEMBL3099500)
Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/s2
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1.5n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.65n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.70n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265256
PNG
((S)-1-(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethy...)
Show SMILES O=C(NCCCCCNc1c2CCCCc2nc2ccccc12)[C@@H]1CCCN1CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C38H48N6O/c45-38(41-23-11-1-10-22-39-36-27-13-2-6-17-31(27)42-32-18-7-3-14-28(32)36)35-21-12-25-44(35)26-24-40-37-29-15-4-8-19-33(29)43-34-20-9-5-16-30(34)37/h2,4,6,8,13,15,17,19,35H,1,3,5,7,9-12,14,16,18,20-26H2,(H,39,42)(H,40,43)(H,41,45)/t35-/s2
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1.77n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265252
PNG
((S)-tert-butyl 3-(1H-indol-3-yl)-1-oxo-1-(2-(1,2,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C31H37N5O3/c1-31(2,3)39-30(38)36-27(18-20-19-34-24-13-7-4-10-21(20)24)29(37)33-17-16-32-28-22-11-5-8-14-25(22)35-26-15-9-6-12-23(26)28/h4-5,7-8,10-11,13-14,19,27,34H,6,9,12,15-18H2,1-3H3,(H,32,35)(H,33,37)(H,36,38)/t27-/s2
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1.87n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005191
PNG
(CHEMBL3099498)
Show SMILES O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/s2
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1.90n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322371
PNG
(1-(pyridin-2-yl)-4-(6-(4-m-tolylpiperazin-1-yl)hex...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2ccccn2)CC1
Show InChI InChI=1S/C26H39N5/c1-24-9-8-10-25(23-24)30-19-15-28(16-20-30)13-6-2-3-7-14-29-17-21-31(22-18-29)26-11-4-5-12-27-26/h4-5,8-12,23H,2-3,6-7,13-22H2,1H3
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2n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Glutamate kainate


(RAT)
BDBM50060627
PNG
((S)-2-Amino-3-(5-iodo-2,4-dioxo-3,4-dihydro-2H-pyr...)
Show SMILES N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/s2
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2.40n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells


J Med Chem 51: 6614-8 (2008)


Article DOI: 10.1021/jm800865a
BindingDB Entry DOI: 10.7270/Q261117R
More data for this
Ligand-Target Pair
Glutamate receptor 1 (GluA1)


(Rattus norvegicus (Rat))
BDBM50060635
PNG
((S)-2-Amino-3-(5-fluoro-2,4-dioxo-3,4-dihydro-2H-p...)
Show SMILES N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/s2
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2.90n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells


J Med Chem 51: 6614-8 (2008)


Article DOI: 10.1021/jm800865a
BindingDB Entry DOI: 10.7270/Q261117R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322374
PNG
(1,6-bis(4-phenylpiperazin-1-yl)hexane | CHEMBL1172...)
Show SMILES C(CCCN1CCN(CC1)c1ccccc1)CCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H38N4/c1(9-15-27-17-21-29(22-18-27)25-11-5-3-6-12-25)2-10-16-28-19-23-30(24-20-28)26-13-7-4-8-14-26/h3-8,11-14H,1-2,9-10,15-24H2
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3n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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3.30n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Glutamate kainate


(RAT)
BDBM50349983
PNG
(CHEMBL1812596)
Show SMILES N[C@@H](Cn1c2cscc2c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C9H9N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/s2
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3.90n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells


J Med Chem 54: 4793-805 (2011)


Article DOI: 10.1021/jm2004078
BindingDB Entry DOI: 10.7270/Q2RR1ZM2
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, AMPA 2


(Rattus norvegicus)
BDBM50060635
PNG
((S)-2-Amino-3-(5-fluoro-2,4-dioxo-3,4-dihydro-2H-p...)
Show SMILES N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/s2
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4n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells


J Med Chem 51: 6614-8 (2008)


Article DOI: 10.1021/jm800865a
BindingDB Entry DOI: 10.7270/Q261117R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50322373
PNG
(1-(3-chlorophenyl)-4-(6-(4-(3-methoxyphenyl)pipera...)
Show SMILES COc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C27H39ClN4O/c1-33-27-11-7-10-26(23-27)32-20-16-30(17-21-32)13-5-3-2-4-12-29-14-18-31(19-15-29)25-9-6-8-24(28)22-25/h6-11,22-23H,2-5,12-21H2,1H3
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4n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50265376
PNG
(CHEMBL496739 | N-(4-(4-(m-Tolyl)piperazin-1-yl)but...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H29N3O2/c1-19-7-6-9-21(17-19)27-15-13-26(14-16-27)12-5-4-11-25-24(28)23-18-20-8-2-3-10-22(20)29-23/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,25,28)
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4.5n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005189
PNG
(CHEMBL3099499)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12
Show InChI InChI=1/C67H78N10O8/c1-77(39-18-17-37-68-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)40-20-38-69-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,72)(H,69,75)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/s2
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5n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Glutamate kainate


(RAT)
BDBM50252920
PNG
((S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydrothieno...)
Show SMILES N[C@@H](Cn1c2CSCc2c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/s2
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5.20n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells


J Med Chem 54: 4793-805 (2011)


Article DOI: 10.1021/jm2004078
BindingDB Entry DOI: 10.7270/Q2RR1ZM2
More data for this
Ligand-Target Pair
Glutamate kainate


(RAT)
BDBM50252922
PNG
((S)-1-(2'-Amino-2'-carboxyethyl)thieno[3,2-d]pyrim...)
Show SMILES N[C@@H](Cn1c2ccsc2c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C9H9N3O4S/c10-4(8(14)15)3-12-5-1-2-17-6(5)7(13)11-9(12)16/h1-2,4H,3,10H2,(H,14,15)(H,11,13,16)/t4-/s2
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5.29n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells


J Med Chem 54: 4793-805 (2011)


Article DOI: 10.1021/jm2004078
BindingDB Entry DOI: 10.7270/Q2RR1ZM2
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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5.60n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Glutamate kainate


(RAT)
BDBM50349981
PNG
(CHEMBL1812598)
Show SMILES N[C@@H](Cn1c2sccc2c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C9H9N3O4S/c10-5(8(14)15)3-12-7-4(1-2-17-7)6(13)11-9(12)16/h1-2,5H,3,10H2,(H,14,15)(H,11,13,16)/t5-/s2
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5.89n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells


J Med Chem 54: 4793-805 (2011)


Article DOI: 10.1021/jm2004078
BindingDB Entry DOI: 10.7270/Q2RR1ZM2
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322372
PNG
(1-(6-methylpyridin-2-yl)-4-(6-(4-m-tolylpiperazin-...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(C)n2)CC1
Show InChI InChI=1S/C27H41N5/c1-24-9-7-11-26(23-24)31-19-15-29(16-20-31)13-5-3-4-6-14-30-17-21-32(22-18-30)27-12-8-10-25(2)28-27/h7-12,23H,3-6,13-22H2,1-2H3
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6n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265255
PNG
((S)-2-amino-N1,N5-bis(2-(1,2,3,4-tetrahydroacridin...)
Show SMILES N[C@@H](CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C35H43N7O2/c36-27(35(44)40-22-21-39-34-25-11-3-7-15-30(25)42-31-16-8-4-12-26(31)34)17-18-32(43)37-19-20-38-33-23-9-1-5-13-28(23)41-29-14-6-2-10-24(29)33/h1,3,5,7,9,11,13,15,27H,2,4,6,8,10,12,14,16-22,36H2,(H,37,43)(H,38,41)(H,39,42)(H,40,44)/t27-/s2
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6.21n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265256
PNG
((S)-1-(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethy...)
Show SMILES O=C(NCCCCCNc1c2CCCCc2nc2ccccc12)[C@@H]1CCCN1CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C38H48N6O/c45-38(41-23-11-1-10-22-39-36-27-13-2-6-17-31(27)42-32-18-7-3-14-28(32)36)35-21-12-25-44(35)26-24-40-37-29-15-4-8-19-33(29)43-34-20-9-5-16-30(34)37/h2,4,6,8,13,15,17,19,35H,1,3,5,7,9-12,14,16,18,20-26H2,(H,39,42)(H,40,43)(H,41,45)/t35-/s2
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6.75n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322373
PNG
(1-(3-chlorophenyl)-4-(6-(4-(3-methoxyphenyl)pipera...)
Show SMILES COc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C27H39ClN4O/c1-33-27-11-7-10-26(23-27)32-20-16-30(17-21-32)13-5-3-2-4-12-29-14-18-31(19-15-29)25-9-6-8-24(28)22-25/h6-11,22-23H,2-5,12-21H2,1H3
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7n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(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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7n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322376
PNG
(1,6-bis(4-(3-methoxyphenyl)piperazin-1-yl)hexane |...)
Show SMILES COc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(OC)c2)CC1
Show InChI InChI=1S/C28H42N4O2/c1-33-27-11-7-9-25(23-27)31-19-15-29(16-20-31)13-5-3-4-6-14-30-17-21-32(22-18-30)26-10-8-12-28(24-26)34-2/h7-12,23-24H,3-6,13-22H2,1-2H3
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8n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322380
PNG
(1-(6-methylpyridin-2-yl)-4-(6-(4-phenylpiperazin-1...)
Show SMILES Cc1cccc(n1)N1CCN(CCCCCCN2CCN(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C26H39N5/c1-24-10-9-13-26(27-24)31-22-18-29(19-23-31)15-8-3-2-7-14-28-16-20-30(21-17-28)25-11-5-4-6-12-25/h4-6,9-13H,2-3,7-8,14-23H2,1H3
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8n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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8.30n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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8.70n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322369
PNG
(1-phenyl-4-(6-(4-m-tolylpiperazin-1-yl)hexyl)piper...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C27H40N4/c1-25-10-9-13-27(24-25)31-22-18-29(19-23-31)15-8-3-2-7-14-28-16-20-30(21-17-28)26-11-5-4-6-12-26/h4-6,9-13,24H,2-3,7-8,14-23H2,1H3
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10n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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10n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322371
PNG
(1-(pyridin-2-yl)-4-(6-(4-m-tolylpiperazin-1-yl)hex...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2ccccn2)CC1
Show InChI InChI=1S/C26H39N5/c1-24-9-8-10-25(23-24)30-19-15-28(16-20-30)13-6-2-3-7-14-29-17-21-31(22-18-29)26-11-4-5-12-27-26/h4-5,8-12,23H,2-3,6-7,13-22H2,1H3
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10n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50322372
PNG
(1-(6-methylpyridin-2-yl)-4-(6-(4-m-tolylpiperazin-...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(C)n2)CC1
Show InChI InChI=1S/C27H41N5/c1-24-9-7-11-26(23-24)31-19-15-29(16-20-31)13-5-3-4-6-14-30-17-21-32(22-18-30)27-12-8-10-25(2)28-27/h7-12,23H,3-6,13-22H2,1-2H3
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11n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50322377
PNG
(1,6-bis(4-(3-chlorophenyl)piperazin-1-yl)hexane | ...)
Show SMILES Clc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C26H36Cl2N4/c27-23-7-5-9-25(21-23)31-17-13-29(14-18-31)11-3-1-2-4-12-30-15-19-32(20-16-30)26-10-6-8-24(28)22-26/h5-10,21-22H,1-4,11-20H2
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11n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50265376
PNG
(CHEMBL496739 | N-(4-(4-(m-Tolyl)piperazin-1-yl)but...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H29N3O2/c1-19-7-6-9-21(17-19)27-15-13-26(14-16-27)12-5-4-11-25-24(28)23-18-20-8-2-3-10-22(20)29-23/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,25,28)
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11.9n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265254
PNG
((S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrah...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C40H51N7O4/c1-40(2,3)51-39(50)47-34(38(49)44-25-24-43-37-28-14-6-10-18-32(28)46-33-19-11-7-15-29(33)37)20-21-35(48)41-22-23-42-36-26-12-4-8-16-30(26)45-31-17-9-5-13-27(31)36/h4,6,8,10,12,14,16,18,34H,5,7,9,11,13,15,17,19-25H2,1-3H3,(H,41,48)(H,42,45)(H,43,46)(H,44,49)(H,47,50)/t34-/s2
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12.6n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
Ionotropic glutamate receptor kainate 2/5


(Rattus norvegicus)
BDBM50002369
PNG
((2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methyleth...)
Show SMILES CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
Show InChI InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/s2
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12.7n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Displacement of [3H]kainic acid from rat recombinant iGluR6(V,C,R) receptor expressed in Sf9 cells


J Med Chem 51: 6614-8 (2008)


Article DOI: 10.1021/jm800865a
BindingDB Entry DOI: 10.7270/Q261117R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate kainate


(RAT)
BDBM50252873
PNG
(2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-...)
Show SMILES NC(Cn1cc(Br)c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)
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14.8n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells


J Med Chem 51: 6614-8 (2008)


Article DOI: 10.1021/jm800865a
BindingDB Entry DOI: 10.7270/Q261117R
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50265376
PNG
(CHEMBL496739 | N-(4-(4-(m-Tolyl)piperazin-1-yl)but...)
Show SMILES Cc1cccc(c1)N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H29N3O2/c1-19-7-6-9-21(17-19)27-15-13-26(14-16-27)12-5-4-11-25-24(28)23-18-20-8-2-3-10-22(20)29-23/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,25,28)
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15.3n/an/an/an/an/an/an/an/a



Universita di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry


J Med Chem 53: 4803-7 (2010)


Article DOI: 10.1021/jm100294b
BindingDB Entry DOI: 10.7270/Q28P60QP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50265254
PNG
((S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrah...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1/C40H51N7O4/c1-40(2,3)51-39(50)47-34(38(49)44-25-24-43-37-28-14-6-10-18-32(28)46-33-19-11-7-15-29(33)37)20-21-35(48)41-22-23-42-36-26-12-4-8-16-30(26)45-31-17-9-5-13-27(31)36/h4,6,8,10,12,14,16,18,34H,5,7,9,11,13,15,17,19-25H2,1-3H3,(H,41,48)(H,42,45)(H,43,46)(H,44,49)(H,47,50)/t34-/s2
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15.4n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


Bioorg Med Chem Lett 18: 5213-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.076
BindingDB Entry DOI: 10.7270/Q29W0F9S
More data for this
Ligand-Target Pair
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