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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'sparatore' 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
Plasmepsin I


(Plasmodium falciparum)
BDBM50200018
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C53H74N8O9/c1-10-12-25-54-46(63)31-45(62)43(28-32(3)4)60-53(68)47(33(5)11-2)61-52(67)38-19-23-41(24-20-38)70-40-21-17-37(18-22-40)51(66)59-36(8)50(65)58-35(7)49(64)56-27-13-15-34(6)57-44-30-42(69-9)29-39-16-14-26-55-48(39)44/h14,16-24,26,29-30,32-36,43,45,47,57,62H,10-13,15,25,27-28,31H2,1-9H3,(H,54,63)(H,56,64)(H,58,65)(H,59,66)(H,60,68)(H,61,67)/t33?,34?,35-,36-,43-,45-,47-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200018
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C53H74N8O9/c1-10-12-25-54-46(63)31-45(62)43(28-32(3)4)60-53(68)47(33(5)11-2)61-52(67)38-19-23-41(24-20-38)70-40-21-17-37(18-22-40)51(66)59-36(8)50(65)58-35(7)49(64)56-27-13-15-34(6)57-44-30-42(69-9)29-39-16-14-26-55-48(39)44/h14,16-24,26,29-30,32-36,43,45,47,57,62H,10-13,15,25,27-28,31H2,1-9H3,(H,54,63)(H,56,64)(H,58,65)(H,59,66)(H,60,68)(H,61,67)/t33?,34?,35-,36-,43-,45-,47-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200015
PNG
((S)-2-(2S-(4-(4-(((2S,3S)-1-((3S,4S)-1-(butylamino...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)OCCC)cc1)C(C)CC |r|
Show InChI InChI=1S/C47H74N6O9/c1-9-12-25-49-41(55)29-40(54)38(27-30(4)5)51-46(59)42(32(8)11-3)53-44(57)34-18-22-36(23-19-34)62-35-20-16-33(17-21-35)43(56)52-39(28-31(6)7)45(58)50-37(15-13-14-24-48)47(60)61-26-10-2/h16-23,30-32,37-40,42,54H,9-15,24-29,48H2,1-8H3,(H,49,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)/t32?,37-,38-,39-,40-,42-/m0/s1
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9.90n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200019
PNG
((S)-2-(2S-(4-(4-(((2S,3S)-1-((3S,4S)-1-(butylamino...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OCCC)cc1)C(C)CC |r|
Show InChI InChI=1S/C52H82N6O11/c1-12-15-27-53-44(60)32-43(59)41(30-33(4)5)56-49(64)45(35(8)14-3)58-47(62)37-21-25-39(26-22-37)68-38-23-19-36(20-24-38)46(61)57-42(31-34(6)7)48(63)55-40(50(65)67-29-13-2)18-16-17-28-54-51(66)69-52(9,10)11/h19-26,33-35,40-43,45,59H,12-18,27-32H2,1-11H3,(H,53,60)(H,54,66)(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t35?,40-,41-,42-,43-,45-/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200017
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(6-amino-1-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C56H81N9O9/c1-9-11-28-58-49(67)34-48(66)46(31-35(3)4)64-56(72)50(36(5)10-2)65-54(70)40-21-25-43(26-22-40)74-42-23-19-39(20-24-42)53(69)62-38(7)52(68)63-45(18-12-13-27-57)55(71)60-30-14-16-37(6)61-47-33-44(73-8)32-41-17-15-29-59-51(41)47/h15,17,19-26,29,32-33,35-38,45-46,48,50,61,66H,9-14,16,18,27-28,30-31,34,57H2,1-8H3,(H,58,67)(H,60,71)(H,62,69)(H,63,68)(H,64,72)(H,65,70)/t36?,37?,38-,45-,46-,48-,50-/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200020
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((4-(6-methoxyquinolin-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C47H64N6O7/c1-8-10-23-48-42(55)29-41(54)39(26-30(3)4)52-47(58)43(31(5)9-2)53-46(57)34-17-21-37(22-18-34)60-36-19-15-33(16-20-36)45(56)50-25-11-13-32(6)51-40-28-38(59-7)27-35-14-12-24-49-44(35)40/h12,14-22,24,27-28,30-32,39,41,43,51,54H,8-11,13,23,25-26,29H2,1-7H3,(H,48,55)(H,50,56)(H,52,58)(H,53,57)/t31?,32?,39-,41-,43-/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200015
PNG
((S)-2-(2S-(4-(4-(((2S,3S)-1-((3S,4S)-1-(butylamino...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)OCCC)cc1)C(C)CC |r|
Show InChI InChI=1S/C47H74N6O9/c1-9-12-25-49-41(55)29-40(54)38(27-30(4)5)51-46(59)42(32(8)11-3)53-44(57)34-18-22-36(23-19-34)62-35-20-16-33(17-21-35)43(56)52-39(28-31(6)7)45(58)50-37(15-13-14-24-48)47(60)61-26-10-2/h16-23,30-32,37-40,42,54H,9-15,24-29,48H2,1-8H3,(H,49,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)/t32?,37-,38-,39-,40-,42-/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200021
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-(1-(4-(6-methoxyqu...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C53H75N7O8/c1-10-12-25-54-47(62)32-46(61)43(28-33(3)4)58-53(66)48(35(7)11-2)60-51(64)38-19-23-41(24-20-38)68-40-21-17-37(18-22-40)50(63)59-45(29-34(5)6)52(65)56-27-13-15-36(8)57-44-31-42(67-9)30-39-16-14-26-55-49(39)44/h14,16-24,26,30-31,33-36,43,45-46,48,57,61H,10-13,15,25,27-29,32H2,1-9H3,(H,54,62)(H,56,65)(H,58,66)(H,59,63)(H,60,64)/t35?,36?,43-,45-,46-,48-/m0/s1
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12n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200019
PNG
((S)-2-(2S-(4-(4-(((2S,3S)-1-((3S,4S)-1-(butylamino...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OCCC)cc1)C(C)CC |r|
Show InChI InChI=1S/C52H82N6O11/c1-12-15-27-53-44(60)32-43(59)41(30-33(4)5)56-49(64)45(35(8)14-3)58-47(62)37-21-25-39(26-22-37)68-38-23-19-36(20-24-38)46(61)57-42(31-34(6)7)48(63)55-40(50(65)67-29-13-2)18-16-17-28-54-51(66)69-52(9,10)11/h19-26,33-35,40-43,45,59H,12-18,27-32H2,1-11H3,(H,53,60)(H,54,66)(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t35?,40-,41-,42-,43-,45-/m0/s1
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17n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200014
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C56H80N8O9/c1-11-13-26-57-49(66)33-48(65)45(29-34(3)4)62-56(71)50(36(7)12-2)64-54(69)40-20-24-43(25-21-40)73-42-22-18-39(19-23-42)53(68)63-47(30-35(5)6)55(70)61-38(9)52(67)59-28-14-16-37(8)60-46-32-44(72-10)31-41-17-15-27-58-51(41)46/h15,17-25,27,31-32,34-38,45,47-48,50,60,65H,11-14,16,26,28-30,33H2,1-10H3,(H,57,66)(H,59,67)(H,61,70)(H,62,71)(H,63,68)(H,64,69)/t36?,37?,38-,45-,47-,48-,50-/m0/s1
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26n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200017
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(6-amino-1-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C56H81N9O9/c1-9-11-28-58-49(67)34-48(66)46(31-35(3)4)64-56(72)50(36(5)10-2)65-54(70)40-21-25-43(26-22-40)74-42-23-19-39(20-24-42)53(69)62-38(7)52(68)63-45(18-12-13-27-57)55(71)60-30-14-16-37(6)61-47-33-44(73-8)32-41-17-15-29-59-51(41)47/h15,17,19-26,29,32-33,35-38,45-46,48,50,61,66H,9-14,16,18,27-28,30-31,34,57H2,1-8H3,(H,58,67)(H,60,71)(H,62,69)(H,63,68)(H,64,72)(H,65,70)/t36?,37?,38-,45-,46-,48-,50-/m0/s1
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33n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200023
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C59H86N8O9/c1-12-14-27-60-52(69)35-51(68)47(30-36(3)4)64-59(74)53(39(9)13-2)67-56(71)42-21-25-45(26-22-42)76-44-23-19-41(20-24-44)55(70)65-50(32-38(7)8)58(73)66-49(31-37(5)6)57(72)62-29-15-17-40(10)63-48-34-46(75-11)33-43-18-16-28-61-54(43)48/h16,18-26,28,33-34,36-40,47,49-51,53,63,68H,12-15,17,27,29-32,35H2,1-11H3,(H,60,69)(H,62,72)(H,64,74)(H,65,70)(H,66,73)(H,67,71)/t39?,40?,47-,49-,50-,51-,53-/m0/s1
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58n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50146527
PNG
((3S,4S)-N-butyl-3-hydroxy-6-methyl-4-((2S,3S)-3-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)C(C)CC
Show InChI InChI=1S/C30H45N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
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59n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200014
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C56H80N8O9/c1-11-13-26-57-49(66)33-48(65)45(29-34(3)4)62-56(71)50(36(7)12-2)64-54(69)40-20-24-43(25-21-40)73-42-22-18-39(19-23-42)53(68)63-47(30-35(5)6)55(70)61-38(9)52(67)59-28-14-16-37(8)60-46-32-44(72-10)31-41-17-15-27-58-51(41)46/h15,17-25,27,31-32,34-38,45,47-48,50,60,65H,11-14,16,26,28-30,33H2,1-10H3,(H,57,66)(H,59,67)(H,61,70)(H,62,71)(H,63,68)(H,64,69)/t36?,37?,38-,45-,47-,48-,50-/m0/s1
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74n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200020
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((4-(6-methoxyquinolin-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C47H64N6O7/c1-8-10-23-48-42(55)29-41(54)39(26-30(3)4)52-47(58)43(31(5)9-2)53-46(57)34-17-21-37(22-18-34)60-36-19-15-33(16-20-36)45(56)50-25-11-13-32(6)51-40-28-38(59-7)27-35-14-12-24-49-44(35)40/h12,14-22,24,27-28,30-32,39,41,43,51,54H,8-11,13,23,25-26,29H2,1-7H3,(H,48,55)(H,50,56)(H,52,58)(H,53,57)/t31?,32?,39-,41-,43-/m0/s1
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81n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200023
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(1-(4-(6-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C59H86N8O9/c1-12-14-27-60-52(69)35-51(68)47(30-36(3)4)64-59(74)53(39(9)13-2)67-56(71)42-21-25-45(26-22-42)76-44-23-19-41(20-24-44)55(70)65-50(32-38(7)8)58(73)66-49(31-37(5)6)57(72)62-29-15-17-40(10)63-48-34-46(75-11)33-43-18-16-28-61-54(43)48/h16,18-26,28,33-34,36-40,47,49-51,53,63,68H,12-15,17,27,29-32,35H2,1-11H3,(H,60,69)(H,62,72)(H,64,74)(H,65,70)(H,66,73)(H,67,71)/t39?,40?,47-,49-,50-,51-,53-/m0/s1
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103n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50146524
PNG
((S)-3-(S)-Hydroxy-4-{(S)-3-methyl-2-[2-(naphthalen...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O5/c1-4-6-18-34-30(38)21-29(37)28(19-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)22-41-27-17-16-25-14-10-11-15-26(25)20-27/h7-17,20,23,28-29,32,37H,4-6,18-19,21-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23?,28-,29-,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Plasmodium falciparum plasmepsin-2


Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50223627
PNG
(CHEMBL3215350)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
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180n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200016
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(6-(tert-bu...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C64H95N9O11/c1-13-15-31-65-55(75)39-54(74)51(35-40(3)4)71-62(80)56(42(7)14-2)73-59(77)45-25-29-48(30-26-45)83-47-27-23-44(24-28-47)58(76)72-53(36-41(5)6)61(79)70-50(22-16-17-32-68-63(81)84-64(9,10)11)60(78)67-34-18-20-43(8)69-52-38-49(82-12)37-46-21-19-33-66-57(46)52/h19,21,23-30,33,37-38,40-43,50-51,53-54,56,69,74H,13-18,20,22,31-32,34-36,39H2,1-12H3,(H,65,75)(H,67,78)(H,68,81)(H,70,79)(H,71,80)(H,72,76)(H,73,77)/t42?,43?,50-,51-,53-,54-,56-/m0/s1
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230n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50200016
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-((S)-1-(6-(tert-bu...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C64H95N9O11/c1-13-15-31-65-55(75)39-54(74)51(35-40(3)4)71-62(80)56(42(7)14-2)73-59(77)45-25-29-48(30-26-45)83-47-27-23-44(24-28-47)58(76)72-53(36-41(5)6)61(79)70-50(22-16-17-32-68-63(81)84-64(9,10)11)60(78)67-34-18-20-43(8)69-52-38-49(82-12)37-46-21-19-33-66-57(46)52/h19,21,23-30,33,37-38,40-43,50-51,53-54,56,69,74H,13-18,20,22,31-32,34-36,39H2,1-12H3,(H,65,75)(H,67,78)(H,68,81)(H,70,79)(H,71,80)(H,72,76)(H,73,77)/t42?,43?,50-,51-,53-,54-,56-/m0/s1
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403n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM2


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50146527
PNG
((3S,4S)-N-butyl-3-hydroxy-6-methyl-4-((2S,3S)-3-me...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)C(C)CC
Show InChI InChI=1S/C30H45N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21?,25-,26-,29-/m0/s1
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727n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50200021
PNG
((3S,4S)-4-((2S,3S)-2-(4-(4-((S)-(1-(4-(6-methoxyqu...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)C(C)CC |r|
Show InChI InChI=1S/C53H75N7O8/c1-10-12-25-54-47(62)32-46(61)43(28-33(3)4)58-53(66)48(35(7)11-2)60-51(64)38-19-23-41(24-20-38)68-40-21-17-37(18-22-40)50(63)59-45(29-34(5)6)52(65)56-27-13-15-36(8)57-44-31-42(67-9)30-39-16-14-26-55-49(39)44/h14,16-24,26,30-31,33-36,43,45-46,48,57,61H,10-13,15,25,27-29,32H2,1-9H3,(H,54,62)(H,56,65)(H,58,66)(H,59,63)(H,60,64)/t35?,36?,43-,45-,46-,48-/m0/s1
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765n/an/an/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant PLM1


J Med Chem 49: 7440-9 (2006)


Article DOI: 10.1021/jm061033d
BindingDB Entry DOI: 10.7270/Q29P319W
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50366912
PNG
(CHEMBL1790774)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)[C@H](C)CC
Show InChI InChI=1S/C59H87N9O9/c1-10-12-29-61-52(70)36-51(69)48(32-37(3)4)66-59(75)53(39(7)11-2)68-56(72)42-22-26-45(27-23-42)77-44-24-20-41(21-25-44)55(71)67-50(33-38(5)6)58(74)65-47(19-13-14-28-60)57(73)63-31-15-17-40(8)64-49-35-46(76-9)34-43-18-16-30-62-54(43)49/h16,18,20-27,30,34-35,37-40,47-48,50-51,53,64,69H,10-15,17,19,28-29,31-33,36,60H2,1-9H3,(H,61,70)(H,63,73)(H,65,74)(H,66,75)(H,67,71)(H,68,72)/t39-,40?,47-,48+,50-,51+,53+/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2


Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50366909
PNG
(CHEMBL1790773)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(ccc2c1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC
Show InChI InChI=1S/C57H85N9O8/c1-10-12-25-59-50(68)34-49(67)46(28-35(3)4)64-57(73)51(37(7)11-2)66-54(70)43-23-21-39-30-42(22-20-40(39)31-43)53(69)65-48(29-36(5)6)56(72)63-45(19-13-14-24-58)55(71)61-27-15-17-38(8)62-47-33-44(74-9)32-41-18-16-26-60-52(41)47/h16,18,20-23,26,30-33,35-38,45-46,48-49,51,62,67H,10-15,17,19,24-25,27-29,34,58H2,1-9H3,(H,59,68)(H,61,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t37-,38?,45-,46+,48-,49+,51+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2


Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 3.80n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50312803
PNG
((3aS,8aR)-3a,8-dimethyl-1-phenethyl-1,2,3,3a,8,8a-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1 |r|
Show InChI InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28-,30-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50312803
PNG
((3aS,8aR)-3a,8-dimethyl-1-phenethyl-1,2,3,3a,8,8a-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1 |r|
Show InChI InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28-,30-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50082336
PNG
(CHEMBL322378 | N-(4-Benzoyl-2-methyl-phenyl)-2-(R)...)
Show SMILES Cc1cc(ccc1NC(=O)CC1CCCN2CCCC[C@H]12)C(=O)c1ccccc1
Show InChI InChI=1S/C25H30N2O2/c1-18-16-21(25(29)19-8-3-2-4-9-19)12-13-22(18)26-24(28)17-20-10-7-15-27-14-6-5-11-23(20)27/h2-4,8-9,12-13,16,20,23H,5-7,10-11,14-15,17H2,1H3,(H,26,28)/t20?,23-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50346444
PNG
(CHEMBL1782707 | [4-(4-morpholinyl)butyl]carbamic a...)
Show SMILES CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
Show InChI InChI=1S/C21H35N3O3/c1-21(2,17-23(3)4)18-8-7-9-19(16-18)27-20(25)22-10-5-6-11-24-12-14-26-15-13-24/h7-9,16H,5-6,10-15,17H2,1-4H3,(H,22,25)
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n/an/a 9n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50346444
PNG
(CHEMBL1782707 | [4-(4-morpholinyl)butyl]carbamic a...)
Show SMILES CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
Show InChI InChI=1S/C21H35N3O3/c1-21(2,17-23(3)4)18-8-7-9-19(16-18)27-20(25)22-10-5-6-11-24-12-14-26-15-13-24/h7-9,16H,5-6,10-15,17H2,1-4H3,(H,22,25)
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n/an/a 9n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50366908
PNG
(CHEMBL1790772)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2cc(ccc2c1)C(=O)OCCCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12)[C@H](C)CC
Show InChI InChI=1S/C61H91N9O10/c1-10-12-27-63-54(73)37-52(71)49(31-38(3)4)69-60(77)55(40(7)11-2)70-57(74)45-24-22-43-34-46(25-23-42(43)33-45)61(78)80-30-17-21-53(72)67-51(32-39(5)6)59(76)68-48(20-13-14-26-62)58(75)65-29-15-18-41(8)66-50-36-47(79-9)35-44-19-16-28-64-56(44)50/h16,19,22-25,28,33-36,38-41,48-49,51-52,55,66,71H,10-15,17-18,20-21,26-27,29-32,37,62H2,1-9H3,(H,63,73)(H,65,75)(H,67,72)(H,68,76)(H,69,77)(H,70,74)/t40-,41?,48-,49+,51-,52+,55+/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2


Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50082335
PNG
(11-((S)-2-Octahydro-quinolizin-1-yl-thioacetyl)-5,...)
Show SMILES O=C1Nc2cccnc2N(C(=S)CC2CCCN3CCCC[C@@H]23)c2ccccc12
Show InChI InChI=1S/C23H26N4OS/c28-23-17-8-1-2-11-20(17)27(22-18(25-23)9-5-12-24-22)21(29)15-16-7-6-14-26-13-4-3-10-19(16)26/h1-2,5,8-9,11-12,16,19H,3-4,6-7,10,13-15H2,(H,25,28)/t16?,19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50082333
PNG
(11-[2-(Octahydro-quinolizin-1-ylmethylsulfanyl)-ac...)
Show SMILES O=C(CSCC1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H28N4O2S/c29-22(16-31-15-17-7-6-14-27-13-4-3-10-20(17)27)28-21-11-2-1-8-18(21)24(30)26-19-9-5-12-25-23(19)28/h1-2,5,8-9,11-12,17,20H,3-4,6-7,10,13-16H2,(H,26,30)
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n/an/a 10n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 22n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma AChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 22n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50082334
PNG
(11-{2-[(Octahydro-quinolizin-1-ylmethyl)-amino]-ac...)
Show SMILES O=C(CNCC1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H29N5O2/c30-22(16-25-15-17-7-6-14-28-13-4-3-10-20(17)28)29-21-11-2-1-8-18(21)24(31)27-19-9-5-12-26-23(19)29/h1-2,5,8-9,11-12,17,20,25H,3-4,6-7,10,13-16H2,(H,27,31)
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n/an/a 28n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50450970
PNG
(CHEMBL2111621)
Show SMILES O=C(C[C@H]1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12 |r|
Show InChI InChI=1S/C23H26N4O2/c28-21(15-16-7-6-14-26-13-4-3-10-19(16)26)27-20-11-2-1-8-17(20)23(29)25-18-9-5-12-24-22(18)27/h1-2,5,8-9,11-12,16,19H,3-4,6-7,10,13-15H2,(H,25,29)/t16-,19?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
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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n/an/a 47n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
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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n/an/a 47n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50450971
PNG
(CHEMBL2112418)
Show SMILES O=C(C[C@@H]1CCCN2CCCCC12)N1c2ccccc2C(=O)Nc2cccnc12 |r|
Show InChI InChI=1S/C23H26N4O2/c28-21(15-16-7-6-14-26-13-4-3-10-19(16)26)27-20-11-2-1-8-17(20)23(29)25-18-9-5-12-24-22(18)27/h1-2,5,8-9,11-12,16,19H,3-4,6-7,10,13-15H2,(H,25,29)/t16-,19?/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche - Università di Genova

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.


Bioorg Med Chem Lett 9: 3031-4 (1999)


BindingDB Entry DOI: 10.7270/Q2V40TD2
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50146530
PNG
((S)-2-[4-(4-{(S)-1-[(S)-1-((S)-2-Butylcarbamoyl-1-...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1)C(C)CC
Show InChI InChI=1S/C38H56N4O8/c1-8-10-19-39-33(44)22-32(43)30(20-23(3)4)40-37(47)34(25(7)9-2)42-36(46)27-13-17-29(18-14-27)50-28-15-11-26(12-16-28)35(45)41-31(38(48)49)21-24(5)6/h11-18,23-25,30-32,34,43H,8-10,19-22H2,1-7H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)(H,48,49)/t25?,30-,31-,32-,34-/m0/s1
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n/an/a 123n/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2


Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50366910
PNG
(CHEMBL1790776)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1)[C@H](C)CC
Show InChI InChI=1S/C55H87N9O8/c1-10-12-25-57-48(66)34-47(65)44(28-35(3)4)63-55(71)51(37(7)11-2)64-50(68)31-40-22-20-39(21-23-40)30-49(67)61-46(29-36(5)6)54(70)62-43(19-13-14-24-56)53(69)59-27-15-17-38(8)60-45-33-42(72-9)32-41-18-16-26-58-52(41)45/h16,18,20-23,26,32-33,35-38,43-44,46-47,51,60,65H,10-15,17,19,24-25,27-31,34,56H2,1-9H3,(H,57,66)(H,59,69)(H,61,67)(H,62,70)(H,63,71)(H,64,68)/t37-,38?,43+,44+,46+,47+,51+/m1/s1
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n/an/a 135n/an/an/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2


Bioorg Med Chem Lett 14: 2931-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.030
BindingDB Entry DOI: 10.7270/Q2G44QVR
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50346435
PNG
((1S,9aR)-1-((9H-thioxanthen-9-yl)methyl)octahydro-...)
Show SMILES C([C@@H]1CCCN2CCCC[C@H]12)C1c2ccccc2Sc2ccccc12 |r|
Show InChI InChI=1S/C23H27NS/c1-3-12-22-18(9-1)20(19-10-2-4-13-23(19)25-22)16-17-8-7-15-24-14-6-5-11-21(17)24/h1-4,9-10,12-13,17,20-21H,5-8,11,14-16H2/t17-,21+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of Equine serum BChE using butyrylthiocoline iodide as a substrate after 20 mins by Ellman's assay


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
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