EPD

EPOTHILONE D

Created:	2003-07-03
Last modified:	2012-01-05

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2 entries where EPD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	5
Bond Count	76
Aromatic Bond Count	5

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Chemical Component Summary
Name	EPOTHILONE D
Systematic Name (OpenEye OEToolkits)	(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Formula	C₂₇ H₄₁ N O₅ S
Molecular Weight	491.683
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(C)C(O)C(C)CCCC(=CCC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
SMILES	CACTVS	3.385	C[CH]1CCCC(=CC[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc2csc(C)n2)C
SMILES	OpenEye OEToolkits	1.7.5	Cc1nc(cs1)C=C(C)C2CC=C(CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C)C
Canonical SMILES	CACTVS	3.385	C[C@H]1CCCC(=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c2csc(C)n2)/C
Canonical SMILES	OpenEye OEToolkits	1.7.5	Cc1nc(cs1)/C=C(\C)/[C@@H]2C/C=C(\CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)/C
InChI	InChI	1.03	InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKey	InChI	1.03	XOZIUKBZLSUILX-GIQCAXHBSA-N

Drug Info: DrugBank

DrugBank ID	DB01873
Name	Epothilone D
Groups	investigational
Synonyms	(-)-desoxyepothilone B Epothilone D Desoxyepothilone B 12,13-desoxyepothilone B
Indication	Investigated for use/treatment in colorectal cancer, lung cancer, breast cancer, solid tumors, and prostate cancer.
Categories	Anti-Bacterial Agents Antimitotic Agents Antineoplastic Agents Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Lactones Macrolides Mitosis Modulators Polyketides Tubulin Modulators
CAS number	189453-10-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tubulin alpha 3C/D chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	unknown
Tubulin beta chain	MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLDRISVY...	unknown
Tubulin beta-1 chain	MREIVHIQIGQCGNQIGAKFWEMIGEEHGIDLAGSDRGASALQLERISVY...	unknown
Tubulin beta-4B chain	MREIVHLQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLERINVY...	unknown
Tubulin beta-4A chain	MREIVHLQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLERINVY...	unknown
Tubulin alpha-4A chain	MRECISVHVGQAGVQMGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFT...	unknown
Tubulin beta-3 chain	MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPSGNYVGDSDLQLERISVY...	unknown
Tubulin alpha-1C chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	unknown
Tubulin alpha-8 chain	MRECISVHVGQAGVQIGNACWELFCLEHGIQADGTFDAQASKINDDDSFT...	unknown
Tubulin alpha-1B chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	unknown
Tubulin alpha-1A chain	MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN...	unknown
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	inhibitor
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682