E64

N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE

Created:	1999-07-08
Last modified:	2024-09-27

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6 entries where E64 is found as a standalone ligand24 entries where E64 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	55
Chiral Atom Count	2
Bond Count	54
Aromatic Bond Count	0

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Chemical Component Summary
Name	N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
Systematic Name (OpenEye OEToolkits)	[amino-[4-[[(2S)-2-[[(2S)-2,4-dihydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]butylamino]methylidene]azanium
Formula	C₁₅ H₃₀ N₅ O₅
Molecular Weight	360.429
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
SMILES	CACTVS	3.341	CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
Canonical SMILES	CACTVS	3.341	CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
InChI	InChI	1.03	InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
InChIKey	InChI	1.03	QPQNJAXBPHVASB-QWRGUYRKSA-O

Drug Info: DrugBank

DrugBank ID	DB04276
Name	4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium
Groups	experimental
Synonyms	4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
NPQTN specific sortase B	MRMKRFLTIVQILLVVIIIIFGYKIVQTYIEDKQERANYEKLQQKFQMLM...	unknown
Calpain-1 catalytic subunit	MSEEIITPVYCTGVSAQVQKQRARELGLGRHENAIKYLGQDYEQLRVRCL...	unknown

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