PFI-3   Click here for help

GtoPdb Ligand ID: 7915

Synonyms: compound 16 [PMID: 27115555] | IN2080 | PF-06687252 [1] | PFI 3
PDB Ligand
Compound class: Synthetic organic
Comment: PFI-3 is a selective chemical probe for SMARCA bromodomains, including SMARCA2, SMARCA4 and PB1(5) (PBRM1) bromodomains. PFI-3 is one of the compounds contained in the Structural Genomics Consortium's Epigenetics Probes Collection. It's discovery, selectivity profile and pharmacological characterization is reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 56.67
Molecular weight 321.15
XLogP 4.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccccc1O)C=CN1CC2CC1CN2c1ccccn1
Isomeric SMILES O=C(c1ccccc1O)/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1
InChI InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
InChI Key INAICWLVUAKEPB-QSTFCLMHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-2-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-5-yl]prop-2-en-1-one
Synonyms Click here for help
compound 16 [PMID: 27115555] | IN2080 | PF-06687252 [1] | PFI 3
Database Links Click here for help
GtoPdb PubChem SID 249565598
PubChem CID 78243717
RCSB PDB Ligand 5BW
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Search Google for chemicals with the same backbone INAICWLVUAKEPB
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SynPHARM 80802 (in complex with SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 4)

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Tocris
PFI 3
Cat. No. 5072