LGB321   Click here for help

GtoPdb Ligand ID: 9367

PDB Ligand
Compound class: Synthetic organic
Comment: LGB321 is a biochemically non-selective inhibitor of PIM serine/threonine kinases [1]. In cells, LGB321 is antiproliferative on PIM2-dependent multiple myeloma cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 104.37
Molecular weight 457.17
XLogP 2.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CN(CC(C1O)N)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cccc1F)F
Isomeric SMILES C[C@H]1CN(C[C@H]([C@@H]1O)N)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cccc1F)F
InChI InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/t12-,16+,22+/m0/s1
InChI Key ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Database Links Click here for help
BindingDB Ligand 106896
ChEMBL Ligand CHEMBL3105022
GtoPdb PubChem SID 328083469
PubChem CID 46179018
RCSB PDB Ligand 2HX
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SynPHARM 83954 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)