Binder profile

ZINC2116511

Virtual-screening candidate from ZINC.

Bound to: PA5470 — peptide chain release factor-like protein

Via homolog UniProt P07012 C9H16N2O4S
Tanimoto 0.69
Mol. weight 248.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2116511
UniProt (similar protein)
P07012
Tanimoto
0.686
Target protein
PA5470

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.30 Da
LogP (Crippen) -0.56
H-bond donors 3
H-bond acceptors 4
TPSA 95.50 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.67
Formula C9H16N2O4S

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 248.3
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC=O)C(=O)N[C@@H](C)C(=O)O
InChI 
InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7-/m0/s1
InChIKey 
GBWVAAKKEIOROG-BQBZGAKWSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Query
FME
Homolog
P07012

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5470.

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)