Binder profile

ZINC104199549

Virtual-screening candidate from ZINC.

Bound to: PA2840 — ATP-dependent RNA helicase

Via homolog UniProt Q72GF3 C10H11N5O4
Tanimoto 0.77
Mol. weight 265.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104199549
UniProt (similar protein)
Q72GF3
Tanimoto
0.771
Target protein
PA2840

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.23 Da
LogP (Crippen) -1.64
H-bond donors 3
H-bond acceptors 8
TPSA 131.58 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 19
Fraction sp³ C 0.50
Formula C10H11N5O4

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 Pass 0 violations
  • MW ≤ 500 Da 265.2
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 131.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1[nH]c(=O)n2[C@H]1O[C@@H](CO)[C@@H]2O[C@H]21
InChI 
InChI=1S/C10H11N5O4/c11-7-4-8(13-2-12-7)15(10(17)14-4)9-6-5(19-6)3(1-16)18-9/h2-3,5-6,9,16H,1H2,(H,14,17)(H2,11,12,13)/t3-,5-,6+,9-/m0/s1
InChIKey 
BGVOEVFRVVUOBL-HJGQOHIQSA-N

Provenance

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

Method
LigQ nearest_k
Query
8OX
Homolog
Q72GF3

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2840.

PDB 8

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)