BPH-628   Click here for help

GtoPdb Ligand ID: 3188

Synonyms: B28 | BPH 628 | BPH628
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 154.91
Molecular weight 434.07
XLogP 1.51
No. Lipinski's rules broken 0
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Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1ccc(cc1)c1ccccc1)O)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1ccc(cc1)c1ccccc1)O)O
InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
1. Guo RT, Cao R, Liang PH, Ko TP, Chang TH, Hudock MP, Jeng WY, Chen CK, Zhang Y, Song Y et al.. (2007)
Bisphosphonates target multiple sites in both cis- and trans-prenyltransferases.
Proc Natl Acad Sci USA, 104 (24): 10022-7. [PMID:17535895]
2. K-M Chen C, Hudock MP, Zhang Y, Guo RT, Cao R, No JH, Liang PH, Ko TP, Chang TH, Chang SC et al.. (2008)
Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation.
J Med Chem, 51 (18): 5594-607. [PMID:18800762]