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Compile Data Set for Download or QSAR

Found 1212 hits with Last Name = 'kimura' and Initial = 't'   
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
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323469
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-(dimethylamino)ethyl)(m...)
Show SMILES CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C40H53N5O6S/c1-25-19-29(44(7)18-17-43(5)6)20-26(2)36(25)51-23-33(47)41-31(21-27-13-9-8-10-14-27)35(48)39(50)45-24-52-40(3,4)37(45)38(49)42-34-30-16-12-11-15-28(30)22-32(34)46/h8-16,19-20,31-32,34-35,37,46,48H,17-18,21-24H2,1-7H3,(H,41,47)(H,42,49)/t31-,32+,34-,35-,37+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323472
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-aminoethyl)(ethyl)amino...)
Show SMILES CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-6-43(17-16-40)28-18-24(2)35(25(3)19-28)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,45,47H,6,16-17,20-23,40H2,1-5H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50065562
PNG
(CHEMBL96279 | [2-(6-Fluoro-2,2-dimethyl-chroman-8-...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCC(C)(C)Oc23)cc1
Show InChI InChI=1S/C24H32FNO3/c1-24(2)12-11-19-16-20(25)17-22(23(19)29-24)28-15-14-26-13-5-4-6-18-7-9-21(27-3)10-8-18/h7-10,16-17,26H,4-6,11-15H2,1-3H3
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0.149n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 on rat striatum using [3H]-spiperone as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50065578
PNG
(CHEMBL419147 | [2-(6-Fluoro-2H-chromen-8-yloxy)-et...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3C=CCOc23)cc1 |c:20|
Show InChI InChI=1S/C22H26FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h4,6-10,15-16,24H,2-3,5,11-14H2,1H3
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0.159n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]-8-OH-DPAT as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121729
PNG
(CHEMBL368169 | KNI-1167 | N-[(S)-3-[N-Benzyl-N'-(3...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C33H33N3O6/c1-21-25(15-9-17-28(21)37)31(40)34-27(19-23-11-5-3-6-12-23)30(39)33(42)36(20-24-13-7-4-8-14-24)35-32(41)26-16-10-18-29(38)22(26)2/h3-18,27,30,37-39H,19-20H2,1-2H3,(H,34,40)(H,35,41)/t27-,30+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


Bioorg Med Chem Lett 13: 93-6 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W9D
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194658
PNG
((2R)-N-(1-cyclopropylmethyl-4-piperidinylmethyl)-1...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC2CC2)CC1
Show InChI InChI=1S/C41H47F3N4O4/c42-32-11-5-29(6-12-32)41(30-7-13-33(43)14-8-30,31-9-15-34(44)16-10-31)23-38(50)48-26-35(49)22-37(48)40(52)47-19-1-2-36(47)39(51)45-24-27-17-20-46(21-18-27)25-28-3-4-28/h5-16,27-28,35-37,49H,1-4,17-26H2,(H,45,51)/t35-,36-,37+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50065555
PNG
(CHEMBL96578 | [2-(6-Fluoro-2-methyl-chroman-8-ylox...)
Show SMILES COc1ccc(CCNCCOc2cc(F)cc3CCC(C)Oc23)cc1
Show InChI InChI=1S/C21H26FNO3/c1-15-3-6-17-13-18(22)14-20(21(17)26-15)25-12-11-23-10-9-16-4-7-19(24-2)8-5-16/h4-5,7-8,13-15,23H,3,6,9-12H2,1-2H3
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0.188n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]-8-OH-DPAT as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194659
PNG
((2R)-N-(1-cyclopentylmethyl-4-piperidinylmethyl)-1...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC2CCCC2)CC1
Show InChI InChI=1S/C43H51F3N4O4/c44-34-13-7-31(8-14-34)43(32-9-15-35(45)16-10-32,33-11-17-36(46)18-12-33)25-40(52)50-28-37(51)24-39(50)42(54)49-21-3-6-38(49)41(53)47-26-29-19-22-48(23-20-29)27-30-4-1-2-5-30/h7-18,29-30,37-39,51H,1-6,19-28H2,(H,47,53)/t37-,38-,39+/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209553
PNG
((R)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl...)
Show SMILES CSC[C@H](NC(=O)Cc1ccccc1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H46N4O6S2/c1-23-12-8-9-15-25(23)20-31(44)39-29(21-49-4)35(46)40-28(18-24-13-6-5-7-14-24)33(45)37(48)42-22-50-38(2,3)34(42)36(47)41-32-27-17-11-10-16-26(27)19-30(32)43/h5-17,28-30,32-34,43,45H,18-22H2,1-4H3,(H,39,44)(H,40,46)(H,41,47)/t28-,29-,30+,32-,33-,34+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 17: 3048-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.052
BindingDB Entry DOI: 10.7270/Q2J102VZ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50057436
PNG
(CHEMBL25213 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl]...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCCOc23)cc1
Show InChI InChI=1S/C22H28FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h7-10,15-16,24H,2-6,11-14H2,1H3
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0.221n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]-8-OH-DPAT as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121730
PNG
(CHEMBL366433 | {1-[(S)-3-{N-Benzyl-N'-[2-(2,6-dime...)
Show SMILES CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C
Show InChI InChI=1S/C42H45N5O7S/c1-28-12-10-13-29(2)39(28)53-26-37(48)46-47(24-31-16-8-5-9-17-31)41(51)38(49)35(22-30-14-6-4-7-15-30)44-40(50)36(27-55-3)45-42(52)54-25-33-19-11-18-32-23-43-21-20-34(32)33/h4-21,23,35-36,38,49H,22,24-27H2,1-3H3,(H,44,50)(H,45,52)(H,46,48)/t35-,36-,38-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


Bioorg Med Chem Lett 13: 93-6 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W9D
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50057436
PNG
(CHEMBL25213 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl]...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCCOc23)cc1
Show InChI InChI=1S/C22H28FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h7-10,15-16,24H,2-6,11-14H2,1H3
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0.259n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 on rat striatum using [3H]-spiperone as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50065573
PNG
(CHEMBL96222 | [2-(6-Fluoro-2-methyl-chroman-8-ylox...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCC(C)Oc23)cc1
Show InChI InChI=1S/C23H30FNO3/c1-17-6-9-19-15-20(24)16-22(23(19)28-17)27-14-13-25-12-4-3-5-18-7-10-21(26-2)11-8-18/h7-8,10-11,15-17,25H,3-6,9,12-14H2,1-2H3
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0.270n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]-8-OH-DPAT as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50065578
PNG
(CHEMBL419147 | [2-(6-Fluoro-2H-chromen-8-yloxy)-et...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3C=CCOc23)cc1 |c:20|
Show InChI InChI=1S/C22H26FNO3/c1-25-20-9-7-17(8-10-20)5-2-3-11-24-12-14-26-21-16-19(23)15-18-6-4-13-27-22(18)21/h4,6-10,15-16,24H,2-3,5,11-14H2,1H3
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0.288n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 on rat striatum using [3H]-spiperone as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194640
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50065573
PNG
(CHEMBL96222 | [2-(6-Fluoro-2-methyl-chroman-8-ylox...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCC(C)Oc23)cc1
Show InChI InChI=1S/C23H30FNO3/c1-17-6-9-19-15-20(24)16-22(23(19)28-17)27-14-13-25-12-4-3-5-18-7-10-21(26-2)11-8-18/h7-8,10-11,15-17,25H,3-6,9,12-14H2,1-2H3
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0.312n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 on rat striatum using [3H]-spiperone as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.340n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194641
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCNC1
Show InChI InChI=1S/C37H41F3N4O4/c38-28-11-5-25(6-12-28)37(26-7-13-29(39)14-8-26,27-9-15-30(40)16-10-27)20-34(46)44-23-31(45)19-33(44)36(48)43-18-2-4-32(43)35(47)42-22-24-3-1-17-41-21-24/h5-16,24,31-33,41,45H,1-4,17-23H2,(H,42,47)/t24-,31-,32-,33+/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194654
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chloroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1
Show InChI InChI=1S/C37H41Cl3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50065562
PNG
(CHEMBL96279 | [2-(6-Fluoro-2,2-dimethyl-chroman-8-...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3CCC(C)(C)Oc23)cc1
Show InChI InChI=1S/C24H32FNO3/c1-24(2)12-11-19-16-20(25)17-22(23(19)29-24)28-15-14-26-13-5-4-6-18-7-9-21(27-3)10-8-18/h7-10,16-17,26H,4-6,11-15H2,1-3H3
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0.435n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]-8-OH-DPAT as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121732
PNG
(CHEMBL172850 | {1-[(S)-3-[N-Benzyl-N'-(3-hydroxy-2...)
Show SMILES CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C40H41N5O7S/c1-26-31(17-10-18-35(26)46)37(48)44-45(23-28-13-7-4-8-14-28)39(50)36(47)33(21-27-11-5-3-6-12-27)42-38(49)34(25-53-2)43-40(51)52-24-30-16-9-15-29-22-41-20-19-32(29)30/h3-20,22,33-34,36,46-47H,21,23-25H2,1-2H3,(H,42,49)(H,43,51)(H,44,48)/t33-,34-,36-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


Bioorg Med Chem Lett 13: 93-6 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W9D
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194645
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C38H43F3N4O4/c39-29-9-3-26(4-10-29)38(27-5-11-30(40)12-6-27,28-7-13-31(41)14-8-28)23-35(47)45-24-32(46)22-34(45)37(49)44-21-1-2-33(44)36(48)43-20-17-25-15-18-42-19-16-25/h3-14,25,32-34,42,46H,1-2,15-24H2,(H,43,48)/t32-,33-,34+/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.490n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 17: 3048-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.052
BindingDB Entry DOI: 10.7270/Q2J102VZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem 16: 10049-60 (2008)


Article DOI: 10.1016/j.bmc.2008.10.011
BindingDB Entry DOI: 10.7270/Q2G160PJ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194655
PNG
((2R)-N-(1-cyclopentyl-4-piperidinylmethyl)-1-((2S,...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C42H49F3N4O4/c43-32-13-7-29(8-14-32)42(30-9-15-33(44)16-10-30,31-11-17-34(45)18-12-31)25-39(51)49-27-36(50)24-38(49)41(53)48-21-3-6-37(48)40(52)46-26-28-19-22-47(23-20-28)35-4-1-2-5-35/h7-18,28,35-38,50H,1-6,19-27H2,(H,46,52)/t36-,37-,38+/m1/s1
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0.510n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194642
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...)
Show SMILES CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C38H43F3N4O4/c1-43-19-16-25(17-20-43)23-42-36(48)33-3-2-18-44(33)37(49)34-21-32(46)24-45(34)35(47)22-38(26-4-10-29(39)11-5-26,27-6-12-30(40)13-7-27)28-8-14-31(41)15-9-28/h4-15,25,32-34,46H,2-3,16-24H2,1H3,(H,42,48)/t32-,33-,34+/m1/s1
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0.510n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.510n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194639
PNG
((2R)-N-(1-cyclobutylmethyl-4-piperidinylmethyl)-1-...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C42H49F3N4O4/c43-33-12-6-30(7-13-33)42(31-8-14-34(44)15-9-31,32-10-16-35(45)17-11-32)24-39(51)49-27-36(50)23-38(49)41(53)48-20-2-5-37(48)40(52)46-25-28-18-21-47(22-19-28)26-29-3-1-4-29/h6-17,28-29,36-38,50H,1-5,18-27H2,(H,46,52)/t36-,37-,38+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.540n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.590n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against Dopamine receptor D2 on rat striatum using [3H]-spiperone as radioligand; ND = Not determined


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM82372
PNG
(CAS_22254-24-6 | Ipratropium | NSC_3746)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:1:3:6.7:9.10.11,THB:4:3:6.7:9.10.11,12:10:3:6.7,(-1.51,-1.3,;-.6,-.05,;-1.22,1.36,;.93,-.22,;1.51,1.21,;1.98,-1.04,;1.38,-2.36,;.22,-3.07,;1.19,-1.74,;3.01,-1.74,;3.97,-2.54,;3.71,-1.01,;4.74,-3.87,;3.97,-5.2,;2.43,-5.2,;4.74,-6.54,;6.28,-6.54,;7.05,-7.87,;3.97,-7.87,;4.73,-9.21,;3.96,-10.54,;2.42,-10.54,;1.65,-9.2,;2.43,-7.87,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.660n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323470
PNG
((R)-3-((2S,3S)-3-(2-(4-(2-(ethylamino)ethylamino)-...)
Show SMILES CCNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-6-40-16-17-41-28-18-24(2)35(25(3)19-28)50-22-32(46)42-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)43-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40-41,45,47H,6,16-17,20-23H2,1-5H3,(H,42,46)(H,43,48)/t30-,31+,33-,34-,36+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50065563
PNG
(6-Fluoro-8-{2-[4-(4-methoxy-phenyl)-butylamino]-et...)
Show SMILES COc1ccc(CCCCNCCOc2cc(F)cc3C(O)CCOc23)cc1
Show InChI InChI=1S/C22H28FNO4/c1-26-18-7-5-16(6-8-18)4-2-3-10-24-11-13-27-21-15-17(23)14-19-20(25)9-12-28-22(19)21/h5-8,14-15,20,24-25H,2-4,9-13H2,1H3
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0.716n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]-8-OH-DPAT as radioligand.


J Med Chem 41: 2765-78 (1998)


Article DOI: 10.1021/jm9707840
BindingDB Entry DOI: 10.7270/Q2K073CQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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0.840n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 297: 790-7 (2001)


BindingDB Entry DOI: 10.7270/Q24T6GX9
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50109647
PNG
(2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrro...)
Show SMILES NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
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0.840n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3


J Med Chem 45: 984-7 (2002)


BindingDB Entry DOI: 10.7270/Q2P26ZVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095656
PNG
(2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-met...)
Show SMILES Cc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
Show InChI InChI=1S/C26H32F2N2O2/c1-19-6-5-7-20(16-19)18-30-14-11-23(12-15-30)29-24(31)26(32,21-8-3-2-4-9-21)22-10-13-25(27,28)17-22/h2-9,16,22-23,32H,10-15,17-18H2,1H3,(H,29,31)/t22-,26+/m1/s1
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0.880n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194657
PNG
((2R)-N-(1-ethyl-4-piperidinylmethyl)-1-((2S,4R)-4-...)
Show SMILES CCN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C39H45F3N4O4/c1-2-44-20-17-26(18-21-44)24-43-37(49)34-4-3-19-45(34)38(50)35-22-33(47)25-46(35)36(48)23-39(27-5-11-30(40)12-6-27,28-7-13-31(41)14-8-28)29-9-15-32(42)16-10-29/h5-16,26,33-35,47H,2-4,17-25H2,1H3,(H,43,49)/t33-,34-,35+/m1/s1
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0.920n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129387
PNG
((R)-1-(4-Amino-piperidin-1-yl)-2-cyclopentyl-2-hyd...)
Show SMILES NC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C18H26N2O2/c19-16-10-12-20(13-11-16)17(21)18(22,15-8-4-5-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-16,22H,4-5,8-13,19H2/t18-/m0/s1
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0.980n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129390
PNG
((R)-1-[4-(2-Amino-ethyl)-4-ethyl-piperidin-1-yl]-2...)
Show SMILES CCC1(CCN)CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
Show InChI InChI=1S/C22H32F2N2O2/c1-2-20(10-13-25)11-14-26(15-12-20)19(27)22(28,17-6-4-3-5-7-17)18-8-9-21(23,24)16-18/h3-7,18,28H,2,8-16,25H2,1H3/t18-,22+/m1/s1
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1n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129399
PNG
((R)-1-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-cyclope...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C20H30N2O2/c21-13-10-16-11-14-22(15-12-16)19(23)20(24,18-8-4-5-9-18)17-6-2-1-3-7-17/h1-3,6-7,16,18,24H,4-5,8-15,21H2/t20-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129392
PNG
((R)-1-[4-(2-Amino-ethylidene)-piperidin-1-yl]-2-((...)
Show SMILES [#7]-[#6]\[#6]=[#6]-1/[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)[C@@]([#8])([#6@@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
Show InChI InChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,7,17,26H,6,8-14,23H2/t17-,20+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323468
PNG
((R)-3-((2S,3S)-3-(2-(2,6-dimethyl-4-(methyl(2-(met...)
Show SMILES CNCCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C39H51N5O6S/c1-24-18-28(43(6)17-16-40-5)19-25(2)35(24)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(3,4)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40,45,47H,16-17,20-23H2,1-6H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50194649
PNG
((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chloroph...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C38H43Cl3N4O4/c39-29-9-3-26(4-10-29)38(27-5-11-30(40)12-6-27,28-7-13-31(41)14-8-28)23-35(47)45-24-32(46)22-34(45)37(49)44-21-1-2-33(44)36(48)43-20-17-25-15-18-42-19-16-25/h3-14,25,32-34,42,46H,1-2,15-24H2,(H,43,48)/t32-,33-,34+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells


J Med Chem 49: 5653-63 (2006)


Article DOI: 10.1021/jm051205r
BindingDB Entry DOI: 10.7270/Q2F76C6K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50095679
PNG
(2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-N-[1-(3-hyd...)
Show SMILES Oc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@@H]2CCC(F)(F)C2)c2ccccc2)c1
Show InChI InChI=1S/C25H30F2N2O3/c26-24(27)12-9-20(16-24)25(32,19-6-2-1-3-7-19)23(31)28-21-10-13-29(14-11-21)17-18-5-4-8-22(30)15-18/h1-8,15,20-21,30,32H,9-14,16-17H2,(H,28,31)/t20-,25+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells


J Med Chem 43: 5017-29 (2001)


BindingDB Entry DOI: 10.7270/Q2HM57P7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50129392
PNG
((R)-1-[4-(2-Amino-ethylidene)-piperidin-1-yl]-2-((...)
Show SMILES [#7]-[#6]\[#6]=[#6]-1/[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)[C@@]([#8])([#6@@H]-1-[#6]-[#6]C(F)(F)[#6]-1)c1ccccc1
Show InChI InChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,7,17,26H,6,8-14,23H2/t17-,20+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50129387
PNG
((R)-1-(4-Amino-piperidin-1-yl)-2-cyclopentyl-2-hyd...)
Show SMILES NC1CCN(CC1)C(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C18H26N2O2/c19-16-10-12-20(13-11-16)17(21)18(22,15-8-4-5-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-16,22H,4-5,8-13,19H2/t18-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells


Bioorg Med Chem Lett 13: 2167-72 (2003)


BindingDB Entry DOI: 10.7270/Q29G5M68
More data for this
Ligand-Target Pair
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