KS1

1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2008-09-26
Last modified:	2011-06-04

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5 entries where KS1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	21

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Chemical Component Summary
Name	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	1-cyclopentyl-3-(1H-pyrrolo[3,2-e]pyridin-5-yl)pyrazolo[4,5-e]pyrimidin-4-amine
Formula	C₁₇ H₁₇ N₇
Molecular Weight	319.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
SMILES	CACTVS	3.341	Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
SMILES	OpenEye OEToolkits	1.5.0	c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
InChI	InChI	1.03	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChIKey	InChI	1.03	NVRXTLZYXZNATH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08052
Name	PP-121
Groups	experimental
Synonyms	PP-121
CAS number	1092788-83-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Proto-oncogene tyrosine-protein kinase Src	MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...	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