537

2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE

Created:	2003-06-16
Last modified:	2011-06-04

Find Related PDB Entry
5 entries where 537 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	25
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	17

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₄ H₈ N₂ O
Molecular Weight	220.226
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4c1cccc2c1c(nn2)c3ccccc34
SMILES	CACTVS	3.341	O=C1c2ccccc2c3n[nH]c4cccc1c34
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
Canonical SMILES	CACTVS	3.341	O=C1c2ccccc2c3n[nH]c4cccc1c34
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
InChI	InChI	1.03	InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKey	InChI	1.03	ACPOUJIDANTYHO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB01782
Name	Pyrazolanthrone
Groups	experimental
Synonyms	1,9-Pyrazoloanthrone Pyrazolanthrone Anthra(1,9-cd)pyrazol-6(2H)-one Pyrazoleanthrone
CAS number	129-56-6

Drug Targets

Name	Target Sequence	Pharmacological Action
C-Jun-amino-terminal kinase-interacting protein 1	MAERESGGLGGGAASPPAASPFLGLHIASPPNFRLTHDISLEEFEDEDLS...	unknown
Mitogen-activated protein kinase 8	MSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILER...	unknown
Dual specificity protein kinase TTK	MESEDLSGRELTIDSIMNKVRDIKNKFKNEDLTDELSLNKISADTTDNSG...	unknown
Mitogen-activated protein kinase 10	MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYS...	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