PVB

PURVALANOL B

Created:	1999-07-08
Last modified:	2021-03-01

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4 entries where PVB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	16

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Chemical Component Summary
Name	PURVALANOL B
Synonyms	2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid
Formula	C₂₀ H₂₅ Cl N₆ O₃
Molecular Weight	432.904
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
SMILES	CACTVS	3.352	CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.6.1	CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
Canonical SMILES	CACTVS	3.352	CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKey	InChI	1.03	ZKDXRFMOHZVXSG-HNNXBMFYSA-N

Drug Info: DrugBank

DrugBank ID	DB02733
Name	Purvalanol
Groups	experimental
Synonyms	Purvalanol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 1	MEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIR...	unknown	binder
Beta-3 adrenergic receptor	MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLA...	unknown	agonist
Cyclin-dependent kinase 5	MQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALR...	unknown	inhibitor
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown	inhibitor
SRSF protein kinase 2	MSVNSEKSSSSERPEPQQKAPLVPPPPPPPPPPPPPLPDPTPPEPEEEIL...	unknown
Cell division control protein 2 homolog	MEKYHGLEKIGEGTYGVVYKAQNNYGETFALKKIRLEKEDEGIPSTTIRE...	unknown
Cyclin-dependent kinase 4	MATSRYEPVAEIGVGAYGTVYKARDPHSGHFVALKSVRVPNGGGGGGGLP...	unknown
Mitogen-activated protein kinase 1	MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVR...	unknown	inhibitor
Mitogen-activated protein kinase 3	MAAAAAQGGGGGEPRRTEGVGPGVPGEVEMVKGQPFDVGPRYTQLQYIGE...	unknown	inhibitor
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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