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BDBM50110700 7-Cyclohexyl-25-isobutyl-15-(6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl)-3,14,18,21-tetramethyl-2,5,8,13,17,20,24-heptaoxo-1,4,7,12,16,19hexaaza-cyclopentacosane-11,22-dicarboxylic acid::CHEMBL385212

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

InChI Key: InChIKey=KZTDHDDXAFIPTF-TYHOMZRCSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50110700   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B


(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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PubMed
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