Binder profile

ZINC2145862

Virtual-screening candidate from ZINC.

Bound to: PA2896 — RNA polymerase sigma factor

Via homolog UniProt Q06198 C18H12N2O4
Tanimoto 0.51
Mol. weight 320.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2145862
UniProt (similar protein)
Q06198
Tanimoto
0.514
Target protein
PA2896

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.30 Da
LogP (Crippen) 1.50
H-bond donors 0
H-bond acceptors 6
TPSA 78.38 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.11
Formula C18H12N2O4

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 320.3
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCC#CC#CCOC(=O)c1cccnc1)c1cccnc1
InChI 
InChI=1S/C18H12N2O4/c21-17(15-7-5-9-19-13-15)23-11-3-1-2-4-12-24-18(22)16-8-6-10-20-14-16/h5-10,13-14H,11-12H2
InChIKey 
HLYUABOQTHHMJE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
NCA
Homolog
Q06198

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2896.

PDB 1

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)