Binder profile

ZINC4544549

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P07012 C16H29N3O5S3
Tanimoto 0.76
Mol. weight 439.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4544549
UniProt (similar protein)
P07012
Tanimoto
0.758
Target protein
PA5470

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.63 Da
LogP (Crippen) 0.41
H-bond donors 4
H-bond acceptors 7
TPSA 124.60 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.75
Formula C16H29N3O5S3

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 439.6
  • LogP ≤ 5 0.41
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC=O)C(=O)O
InChI 
InChI=1S/C16H29N3O5S3/c1-25-7-4-11(17-10-20)14(21)18-12(5-8-26-2)15(22)19-13(16(23)24)6-9-27-3/h10-13H,4-9H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-,13-/m0/s1
InChIKey 
JAGURBYHFCUGLL-AVGNSLFASA-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)