DKI

5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

Created:	2006-03-15
Last modified:	2020-06-05

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10 entries where DKI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

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Chemical Component Summary
Name	5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Synonyms	CDK 1/2 INHIBITOR
Systematic Name (OpenEye OEToolkits)	5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide
Formula	C₁₅ H₁₃ F₂ N₇ O₂ S₂
Molecular Weight	425.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
SMILES	CACTVS	3.341	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
Canonical SMILES	CACTVS	3.341	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
InChI	InChI	1.03	InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKey	InChI	1.03	ARIOBGGRZJITQX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07664
Name	K-00546
Groups	experimental
Synonyms	K-00546 CDK1/2 inhibitor III
CAS number	443798-47-8

Drug Targets

Name	Target Sequence	Pharmacological Action
Casein kinase I isoform gamma-3	MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIG...	unknown
STE20-like serine/threonine-protein kinase	MSFFNFRKIFKLGSEKKKKQYEHVKRDLNPEDFWEIIGELGDGAFGKVYK...	unknown
Calcium/calmodulin-dependent protein kinase type IV	MLKVTVPSCSASSCSSVTASAAPGTASLVPDYWIDGSNRDALSDFFEVES...	unknown
Dual specificity protein kinase CLK3	MPVLSARRRELADHAGSGRRSGPSPTARSGPHLSALRAQPARAAHLSGRG...	unknown
Tyrosine-protein kinase ABL2	MGQQVGRVGEAPGLQQPQPRGIRGSSAARPSGRRRDPAGRTTETGFNIFT...	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