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Compile Data Set for Download or QSAR

Found 1818 hits with Last Name = 'pani' and Initial = 'a'   
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))
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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0.0120n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50271556
PNG
(CHEMBL525622 | N,N,N-trimethyl-3-(2,2,2-trifluoroa...)
Show SMILES C[N+](C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
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0.0150n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
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
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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0.0770n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271469
PNG
(CHEMBL507174 | N-Allyl-N-(1,2,3,4-tetrahydroacridi...)
Show SMILES C=CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C36H45N5/c1-2-24-41(26-13-23-38-36-29-16-5-9-20-33(29)40-34-21-10-6-17-30(34)36)25-12-11-22-37-35-27-14-3-7-18-31(27)39-32-19-8-4-15-28(32)35/h2-3,5,7,9,14,16,18,20H,1,4,6,8,10-13,15,17,19,21-26H2,(H,37,39)(H,38,40)
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0.0850n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129590
PNG
(US8802663, 120)
Show SMILES COCCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H31N5O4/c1-33-12-11-22-21(13-26-30(22)20-5-3-2-4-6-20)24-27-23(28-34-24)18-9-7-17(8-10-18)14-29-15-19(16-29)25(31)32/h7-10,13,19-20H,2-6,11-12,14-16H2,1H3,(H,31,32)
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US Patent
0.100 -53.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271470
PNG
(CHEMBL499224 | N-(2-Hydroxyethyl)-N-(1,2,3,4-tetra...)
Show SMILES OCCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H45N5O/c41-25-24-40(23-11-21-37-35-28-14-3-7-18-32(28)39-33-19-8-4-15-29(33)35)22-10-9-20-36-34-26-12-1-5-16-30(26)38-31-17-6-2-13-27(31)34/h1,3,5,7,12,14,16,18,41H,2,4,6,8-11,13,15,17,19-25H2,(H,36,38)(H,37,39)
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0.119n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271471
PNG
(1,4-bis[3-(1,2,3,4-Tetrahydroacridin-9-yl)aminopro...)
Show SMILES C(CNc1c2CCCCc2nc2ccccc12)CN1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C36H46N6/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36/h1,3,5,7,11,13,15,17H,2,4,6,8-10,12,14,16,18-26H2,(H,37,39)(H,38,40)
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0.136n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398598
PNG
(CHEMBL2152922)
Show SMILES OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 |r|
Show InChI InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271468
PNG
(CHEMBL490060 | N-Ethyl-N-(1,2,3,4-tetrahydroacridi...)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39)
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0.162n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159077
PNG
(2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]...)
Show SMILES CN(C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C22H16Cl3N3O/c1-27(17-5-3-2-4-6-17)20(29)12-19-21(14-7-9-15(23)10-8-14)26-22-18(25)11-16(24)13-28(19)22/h2-11,13H,12H2,1H3
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0.203n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271325
PNG
(CHEMBL451277 | N-{4-[(1,2,3,4-Tetrahydroacridin-9-...)
Show SMILES CC(=O)N(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N5O/c1-25(41)40(24-12-22-37-35-28-15-4-8-19-32(28)39-33-20-9-5-16-29(33)35)23-11-10-21-36-34-26-13-2-6-17-30(26)38-31-18-7-3-14-27(31)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,38)(H,37,39)
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0.223n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123462
PNG
(US8741923, 35)
Show SMILES COCc1cc(ccc1-c1ccccc1C)-c1nc(no1)-c1ccc2CCN(CCC(O)=O)Cc2c1
Show InChI InChI=1S/C29H29N3O4/c1-19-5-3-4-6-25(19)26-10-9-22(16-24(26)18-35-2)29-30-28(31-36-29)21-8-7-20-11-13-32(14-12-27(33)34)17-23(20)15-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,34)
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US Patent
0.230 -51.1n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271323
PNG
(CHEMBL501587 | N-{4-[(1,2,3, 4-Tetrahydroacridin-9...)
Show SMILES CC(=O)N(CCCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35)22-11-10-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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0.270n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398597
PNG
(CHEMBL2179584)
Show SMILES CCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1
Show InChI InChI=1S/C21H30N2O3/c1-2-3-12-23-13-10-16(11-14-23)15-24-21-20-18(25-17-6-4-7-17)8-5-9-19(20)26-22-21/h5,8-9,16-17H,2-4,6-7,10-15H2,1H3
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0.270n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398593
PNG
(CHEMBL2179587)
Show SMILES CCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1
Show InChI InChI=1S/C21H32N2O3/c1-4-5-11-23-12-9-17(10-13-23)15-25-21-20-18(24-14-16(2)3)7-6-8-19(20)26-22-21/h6-8,16-17H,4-5,9-15H2,1-3H3
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0.290n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
HTR4


(RAT)
BDBM50398598
PNG
(CHEMBL2152922)
Show SMILES OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 |r|
Show InChI InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from 5HT4 receptor in rat striatal membrane after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159075
PNG
(CHEMBL180210 | N-Butyl-2-[6,8-dichloro-2-(4-chloro...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H20Cl3N3O/c1-3-4-9-25(2)18(27)11-17-19(13-5-7-14(21)8-6-13)24-20-16(23)10-15(22)12-26(17)20/h5-8,10,12H,3-4,9,11H2,1-2H3
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0.302n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398598
PNG
(CHEMBL2152922)
Show SMILES OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 |r|
Show InChI InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4E receptor expressed in CHO cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398598
PNG
(CHEMBL2152922)
Show SMILES OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 |r|
Show InChI InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
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0.360n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4A receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398596
PNG
(CHEMBL2179589)
Show SMILES CC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12
Show InChI InChI=1S/C23H34N2O5/c1-17(2)14-28-19-4-3-5-20-21(19)22(24-30-20)29-15-18-6-10-25(11-7-18)16-23(26)8-12-27-13-9-23/h3-5,17-18,26H,6-16H2,1-2H3
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0.360n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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0.410n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50271468
PNG
(CHEMBL490060 | N-Ethyl-N-(1,2,3,4-tetrahydroacridi...)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39)
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0.435n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398598
PNG
(CHEMBL2152922)
Show SMILES OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 |r|
Show InChI InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50377920
PNG
(CHEMBL540657)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cn(CCNc3c4CCCCc4nc4ccccc34)nn1)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
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0.460n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123463
PNG
(US8741923, 36)
Show SMILES Cc1ccccc1-c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H22F3N3O3/c1-16-4-2-3-5-21(16)22-9-8-19(13-23(22)27(28,29)30)26-31-25(32-36-26)18-7-6-17-10-11-33(15-24(34)35)14-20(17)12-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,34,35)
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US Patent
0.490 -49.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398599
PNG
(CHEMBL2179580)
Show SMILES O[C@@H]1CC[C@H](C1)Oc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12 |r|
Show InChI InChI=1S/C24H34N2O6/c27-18-4-5-19(14-18)31-20-2-1-3-21-22(20)23(25-32-21)30-15-17-6-10-26(11-7-17)16-24(28)8-12-29-13-9-24/h1-3,17-19,27-28H,4-16H2/t18-,19-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM86210
PNG
(CAS_50-56-6 | NSC_439302 | Oxytocin)
Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
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0.5n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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0.540n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123466
PNG
(US8741923, 39)
Show SMILES Cc1ccccc1-c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CCC(O)=O)Cc2c1
Show InChI InChI=1S/C28H24F3N3O3/c1-17-4-2-3-5-22(17)23-9-8-20(15-24(23)28(29,30)31)27-32-26(33-37-27)19-7-6-18-10-12-34(13-11-25(35)36)16-21(18)14-19/h2-9,14-15H,10-13,16H2,1H3,(H,35,36)
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US Patent
0.600 -48.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129591
PNG
(US8802663, 125)
Show SMILES OC(=O)C1CCN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2C2CCCO2)CC1
Show InChI InChI=1S/C28H35N5O4/c34-28(35)21-12-14-32(15-13-21)18-19-8-10-20(11-9-19)26-30-27(37-31-26)23-17-29-33(22-5-2-1-3-6-22)25(23)24-7-4-16-36-24/h8-11,17,21-22,24H,1-7,12-16,18H2,(H,34,35)
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0.600 -48.9n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50326722
PNG
((Z)-3-(4-(N-(4-chlorophenyl)-N-(2-oxo-2-(2-(2-oxoi...)
Show SMILES CN(C)CCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40)
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0.650n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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0.670n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to human AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50326722
PNG
((Z)-3-(4-(N-(4-chlorophenyl)-N-(2-oxo-2-(2-(2-oxoi...)
Show SMILES CN(C)CCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40)
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0.670n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129584
PNG
(US8802663, 97)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cnn(C3CCCCC3)c2C2CCOCC2)C1
Show InChI InChI=1S/C27H33N5O4/c33-27(34)21-16-31(17-21)15-18-6-8-20(9-7-18)25-29-26(36-30-25)23-14-28-32(22-4-2-1-3-5-22)24(23)19-10-12-35-13-11-19/h6-9,14,19,21-22H,1-5,10-13,15-17H2,(H,33,34)
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US Patent
0.700 -48.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123457
PNG
(US8741923, 16)
Show SMILES COCc1cc(ccc1-c1ccccc1C)-c1nc(no1)-c1ccc2CCN(CC(O)=O)Cc2c1
Show InChI InChI=1S/C28H27N3O4/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33)
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US Patent
0.700 -48.6n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM86210
PNG
(CAS_50-56-6 | NSC_439302 | Oxytocin)
Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)
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0.710n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50377920
PNG
(CHEMBL540657)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cn(CCNc3c4CCCCc4nc4ccccc34)nn1)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
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0.720n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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0.720n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271325
PNG
(CHEMBL451277 | N-{4-[(1,2,3,4-Tetrahydroacridin-9-...)
Show SMILES CC(=O)N(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N5O/c1-25(41)40(24-12-22-37-35-28-15-4-8-19-32(28)39-33-20-9-5-16-29(33)35)23-11-10-21-36-34-26-13-2-6-17-30(26)38-31-18-7-3-14-27(31)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,38)(H,37,39)
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0.725n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50398594
PNG
(CHEMBL2179585)
Show SMILES CCCCN1CCC(COc2noc3cccc(OC4CCCC4)c23)CC1
Show InChI InChI=1S/C22H32N2O3/c1-2-3-13-24-14-11-17(12-15-24)16-25-22-21-19(26-18-7-4-5-8-18)9-6-10-20(21)27-23-22/h6,9-10,17-18H,2-5,7-8,11-16H2,1H3
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0.740n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting


J Med Chem 55: 9240-54 (2012)


Article DOI: 10.1021/jm300953p
BindingDB Entry DOI: 10.7270/Q2FQ9XRB
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8977
PNG
(CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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0.740n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM123464
PNG
(US8741923, 37)
Show SMILES CC1CCCCN1c1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc2CCN(CCC(O)=O)Cc2c1
Show InChI InChI=1S/C27H29F3N4O3/c1-17-4-2-3-11-34(17)23-8-7-20(15-22(23)27(28,29)30)26-31-25(32-37-26)19-6-5-18-9-12-33(13-10-24(35)36)16-21(18)14-19/h5-8,14-15,17H,2-4,9-13,16H2,1H3,(H,35,36)
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US Patent
0.75 -48.4n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPγS binding studies. Cells we...


US Patent US8741923 (2014)


BindingDB Entry DOI: 10.7270/Q2PK0DVV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271473
PNG
(2,6-bis{[(1,2,3,4-Tetrahydroacridin-9-yl)amino]eth...)
Show SMILES C(Cc1cccc(CCNc2c3CCCCc3nc3ccccc23)n1)Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H37N5/c1-5-16-30-26(12-1)34(27-13-2-6-17-31(27)39-30)36-22-20-24-10-9-11-25(38-24)21-23-37-35-28-14-3-7-18-32(28)40-33-19-8-4-15-29(33)35/h1,3,5,7,9-12,14,16,18H,2,4,6,8,13,15,17,19-23H2,(H,36,39)(H,37,40)
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0.768n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271324
PNG
(CHEMBL482512 | N-(1,2,3,4-Tetrahydroacridin-9-yl)-...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CNCCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4S/c1-5-16-28-24(12-1)32(25-13-2-6-17-29(25)36-28)35-22-10-9-20-34-21-11-23-38-33-26-14-3-7-18-30(26)37-31-19-8-4-15-27(31)33/h1,3,5,7,12,14,16,18,34H,2,4,6,8-11,13,15,17,19-23H2,(H,35,36)
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0.779n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
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
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10439
PNG
((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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