Binder profile

FI8

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA1455 — flagellar biosynthesis sigma factor FliA

Via homolog PDB 6bzo UniProt P9WGI1 C52H74Cl2O18
Mol. weight 1058.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FI8
PDB
6bzo
UniProt (similar protein)
P9WGI1
Target protein
PA1455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1058.05 Da
LogP (Crippen) 6.23
H-bond donors 7
H-bond acceptors 18
TPSA 266.66 Ų
Rotatable bonds 13
Aromatic rings 1 / 4
Heavy atoms 72
Fraction sp³ C 0.63
Formula C52H74Cl2O18

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1058.1
  • LogP ≤ 5 6.23
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 266.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C/3=C\C=C\C[C@@H](/C(=C/[C@@H]([C@H](/C(=C/C(=C/C[C@H](OC3=O)[C@@H](C)O)/C)/C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC(=O)C(C)C)O)O)CC)/C)O)C
InChI 
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKey 
ZVGNESXIJDCBKN-UUEYKCAUSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00562' 'PF04539' 'PF04560' 'PF04997' 'PF13397

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA1455.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)