KSA

K-252A

Created:	2003-09-23
Last modified:	2011-06-04

Find Related PDB Entry
5 entries where KSA is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	3
Bond Count	63
Aromatic Bond Count	24

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	K-252A
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₇ H₂₁ N₃ O₅
Molecular Weight	467.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
SMILES	CACTVS	3.341	COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
SMILES	OpenEye OEToolkits	1.5.0	CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
Canonical SMILES	CACTVS	3.341	COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
InChI	InChI	1.03	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
InChIKey	InChI	1.03	KOZFSFOOLUUIGY-SOLYNIJKSA-N

Drug Info: DrugBank

DrugBank ID	DB02152
Name	K-252a
Groups	experimental
Synonyms	K-252a
Categories	Alkaloids Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Indoles Indolizidines Indolizines Protein Kinase C, antagonists & inhibitors
CAS number	97161-97-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dual specificity mitogen-activated protein kinase kinase 1	MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRL...	unknown
Hepatocyte growth factor receptor	MKAPAVLAPGILVLLFTLVQRSNGECKEALAKSEMNVNMKYQLPNFTAET...	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