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Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'sakoff' and Initial = 'ja'   
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50128358
PNG
(CHEMBL3629347)
Show SMILES CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52?,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/s2
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0.140n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.170n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.220n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.280n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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0.710n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50233962
PNG
(CHEMBL4068783)
Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O |r|
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2n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50005534
PNG
(1-(1-(benzo[b]thiophen-2-yl)cyclohexyl)piperidine ...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Show InChI InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
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6.20n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
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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24n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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61n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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130n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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490n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in E275R


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in wild type


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in D220V


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110686
PNG
(14-Ethylidene-2-isopropyl-5-(6-methoxy-3,5-dimethy...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CC(=O)C(=CC)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)C(C)C |w:32.33|
Show InChI InChI=1S/C41H58N4O10/c1-10-32-33(46)22-29(40(51)52)26(6)37(48)44-36(23(2)3)39(50)42-30(27(7)38(49)43-31(41(53)54)18-19-35(47)45(32)8)17-16-24(4)20-25(5)34(55-9)21-28-14-12-11-13-15-28/h10-17,20,23,25-27,29-31,34,36H,18-19,21-22H2,1-9H3,(H,42,50)(H,43,49)(H,44,48)(H,51,52)(H,53,54)/b17-16+,24-20+,32-10?/t25-,26-,27-,29+,30-,31+,34-,36-/m0/s1
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The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in D220V


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50128358
PNG
(CHEMBL3629347)
Show SMILES CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52?,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/s2
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The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110685
PNG
(25-Isobutyl-15-(6-methoxy-3,5-dimethyl-7-phenyl-he...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C47H68N6O12/c1-25(2)21-37-38(54)24-34(46(61)62)28(5)41(56)48-30(7)43(58)50-35(18-17-26(3)22-27(4)39(65-11)23-33-15-13-12-14-16-33)29(6)42(57)51-36(47(63)64)19-20-40(55)53(10)32(9)45(60)49-31(8)44(59)52-37/h12-18,22,25,27-31,34-37,39H,9,19-21,23-24H2,1-8,10-11H3,(H,48,56)(H,49,60)(H,50,58)(H,51,57)(H,52,59)(H,61,62)(H,63,64)/b18-17+,26-22+/t27-,28-,29-,30-,31+,34+,35-,36+,37-,39-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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n/an/a 0.310n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in E275R


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in wild type


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 0.470n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protein phosphatase 1 was determined; 0.5-1.0


Bioorg Med Chem Lett 12: 391-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5VX8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in C127S


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.680n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50366883
PNG
(TAUTOMYCIN)
Show SMILES CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C |r,c:45|
Show InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in Y272F


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110676
PNG
(CHEMBL280487 | okadaic acid)
Show SMILES C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]3CC(C)=C[C@@]4(O[C@H](C[C@@](C)(O)C(O)=O)CC[C@H]4O)O3)O[C@H]2[C@H](O)C1=C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C |r,c:23|
Show InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110676
PNG
(CHEMBL280487 | okadaic acid)
Show SMILES C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]3CC(C)=C[C@@]4(O[C@H](C[C@@](C)(O)C(O)=O)CC[C@H]4O)O3)O[C@H]2[C@H](O)C1=C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C |r,c:23|
Show InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
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The University of Newcastle

Curated by ChEMBL


Assay Description
Concentration required to inhibit the action of protein phosphatase 2A


Bioorg Med Chem Lett 12: 391-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5VX8
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110682
PNG
(25-Isobutyl-15-(6-methoxy-3,5-dimethyl-7-phenyl-he...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C46H68N6O12/c1-25(2)20-36-37(53)23-33(45(60)61)28(5)41(56)48-31(8)44(59)49-34(17-16-26(3)21-27(4)38(64-10)22-32-14-12-11-13-15-32)29(6)42(57)50-35(46(62)63)18-19-40(55)52(9)24-39(54)47-30(7)43(58)51-36/h11-17,21,25,27-31,33-36,38H,18-20,22-24H2,1-10H3,(H,47,54)(H,48,56)(H,49,59)(H,50,57)(H,51,58)(H,60,61)(H,62,63)/b17-16+,26-21+/t27-,28-,29-,30+,31-,33+,34-,35+,36-,38-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110700
PNG
(7-Cyclohexyl-25-isobutyl-15-(6-methoxy-3,5-dimethy...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CN(C2CCCCC2)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C51H76N6O12/c1-29(2)24-41-42(58)27-38(50(65)66)32(5)46(61)53-35(8)49(64)54-39(21-20-30(3)25-31(4)43(69-9)26-36-16-12-10-13-17-36)33(6)47(62)55-40(51(67)68)22-23-45(60)57(37-18-14-11-15-19-37)28-44(59)52-34(7)48(63)56-41/h10,12-13,16-17,20-21,25,29,31-35,37-41,43H,11,14-15,18-19,22-24,26-28H2,1-9H3,(H,52,59)(H,53,61)(H,54,64)(H,55,62)(H,56,63)(H,65,66)(H,67,68)/b21-20+,30-25+/t31-,32-,33-,34+,35-,38+,39-,40+,41-,43-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in D208A


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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The University of Newcastle

Curated by ChEMBL


Assay Description
Concentration required to inhibit the action of protein phosphatase 2A


Bioorg Med Chem Lett 12: 391-3 (2002)


BindingDB Entry DOI: 10.7270/Q2XS5VX8
More data for this
Ligand-Target Pair
Serine/threonine protein phosphatase PP1-gamma catalytic subunit


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C |r|
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in C127S


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110690
PNG
(CHEMBL17377 | FOSTRIECIN | Phosphoric acid mono-{3...)
Show SMILES C[C@@](O)(\C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)\C=C/C=C\C=C\CO)OP(O)(O)=O |c:7|
Show InChI InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1
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The University of Newcastle

Curated by ChEMBL


Assay Description
Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110693
PNG
(25-Cyclohexylmethyl-15-(6-methoxy-3,5-dimethyl-7-p...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](CC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C50H72N6O12/c1-28(24-29(2)42(68-9)26-36-18-14-11-15-19-36)20-21-38-31(4)45(60)54-39(50(66)67)22-23-43(58)56(8)34(7)48(63)52-33(6)47(62)55-40(25-35-16-12-10-13-17-35)41(57)27-37(49(64)65)30(3)44(59)51-32(5)46(61)53-38/h11,14-15,18-21,24,29-33,35,37-40,42H,7,10,12-13,16-17,22-23,25-27H2,1-6,8-9H3,(H,51,59)(H,52,63)(H,53,61)(H,54,60)(H,55,62)(H,64,65)(H,66,67)/b21-20+,28-24+/t29-,30-,31-,32-,33+,37+,38-,39+,40-,42-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110690
PNG
(CHEMBL17377 | FOSTRIECIN | Phosphoric acid mono-{3...)
Show SMILES C[C@@](O)(\C=C\[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)\C=C/C=C\C=C\CO)OP(O)(O)=O |c:7|
Show InChI InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A


Bioorg Med Chem Lett 10: 1687-90 (2000)


BindingDB Entry DOI: 10.7270/Q2GQ6Z8N
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50233962
PNG
(CHEMBL4068783)
Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O |r|
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antibodypedia
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UniChem
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n/an/a 3.60n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Serine-threonine protein phosphatase 2A regulatory subunit


(Gallus gallus)
BDBM50110694
PNG
(11,22-Dicarboxy-25-isobutyl-15-(6-methoxy-3,5-dime...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C[NH3+])NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C47H69N7O12/c1-25(2)20-36-38(55)23-33(46(62)63)28(5)41(57)49-30(7)43(59)50-34(17-16-26(3)21-27(4)39(66-10)22-32-14-12-11-13-15-32)29(6)42(58)51-35(47(64)65)18-19-40(56)54(9)31(8)44(60)53-37(24-48)45(61)52-36/h11-17,21,25,27-30,33-37,39H,8,18-20,22-24,48H2,1-7,9-10H3,(H,49,57)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,62,63)(H,64,65)/p+1/b17-16+,26-21+/t27-,28-,29-,30-,33+,34-,35+,36-,37+,39-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)


J Med Chem 45: 1151-75 (2002)


BindingDB Entry DOI: 10.7270/Q2DJ5GCG
More data for this
Ligand-Target Pair
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