Binder profile

ZINC6491543

Virtual-screening candidate from ZINC.

Bound to: PA1455 — flagellar biosynthesis sigma factor FliA

Via homolog UniProt P9WGI1 C18H20N2O2
Tanimoto 0.76
Mol. weight 296.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6491543
UniProt (similar protein)
P9WGI1
Tanimoto
0.762
Target protein
PA1455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.37 Da
LogP (Crippen) 2.68
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.22
Formula C18H20N2O2

Drug-likeness

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

Permeability proxy High

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 Pass 0 violations
  • MW ≤ 500 Da 296.4
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C
InChI 
InChI=1S/C18H20N2O2/c1-13-8-6-7-11-16(13)20-18(22)17(19-14(2)21)12-15-9-4-3-5-10-15/h3-11,17H,12H2,1-2H3,(H,19,21)(H,20,22)/t17-/m0/s1
InChIKey 
HJCOGAVCSHOGAL-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
88G
Homolog
P9WGI1

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 12

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)