5BM

(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile

Created:	2008-10-13
Last modified:	2011-06-04

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1 entries where 5BM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

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Chemical Component Summary
Name	(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
Systematic Name (OpenEye OEToolkits)	(2Z)-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylidene]butanedinitrile
Formula	C₁₈ H₁₆ N₆ S₂
Molecular Weight	380.49
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N
SMILES	CACTVS	3.341	NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc2ccccc2N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N)C#N)N
Canonical SMILES	CACTVS	3.341	N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N
InChI	InChI	1.03	InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChIKey	InChI	1.03	DVEXZJFMOKTQEZ-JYFOCSDGSA-N

Drug Info: DrugBank

DrugBank ID	DB17060
Name	U-0126
Groups	investigational
Description	U-0126 is a direct inhibitor of the mitogen-activated protein-kinase kinase family members, MEK-1 and MEK-2.[A253162]
Synonyms	U-0126 1,4-diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene U-0126-EtOH Butanedinitrile, bis(amino((2-aminophenyl)thio)methylene)-, (2z,3z)-
Categories	Alkadienes Alkenes Enzyme Inhibitors Hydrocarbons, Acyclic Polyenes
CAS number	218601-62-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mitogen-activated protein kinase kinase kinase 2	MDDQQALNSIMQDLAVLHKASRPALSLQETRKAKSSSPKKQNDVRVKFEH...	unknown	inhibitor
Mitogen-activated protein kinase kinase kinase 1	MAAAAGNRASSSGFPGARATSPEAGGGGGALKASSAPAAAAGLLREAGSG...	unknown	inhibitor

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