(R)-PFI-2   Click here for help

GtoPdb Ligand ID: 8235

PDB Ligand
Compound class: Synthetic organic
Comment: (R)-PFI-2 is a first-in-class, potent, selective, and cell-permeable inhibitor of the methyltransferase activity of human SETD7 [1]. The S-enantiomer is 500-fold less potent. (R)-PFI-2 can be used as a chemical probe to resolve the diverse roles of SETD7 in cellular function, and may provide insight for the potential of methyltransferases as valid drug targets. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 86.89
Molecular weight 499.16
XLogP 3.11
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C(NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)Cc1cccc(c1)C(F)(F)F)N1CCCC1
Isomeric SMILES O=C([C@H](NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)Cc1cccc(c1)C(F)(F)F)N1CCCC1
InChI InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
SET domain containing 7, histone lysine methyltransferase Primary target of this compound Hs Inhibitor Inhibition 9.5 pKi - 1
pKi 9.5 (Ki 3.3x10-10 M) [1]