Binder profile

ZINC4403103

Virtual-screening candidate from ZINC.

Bound to: PA3454 — acyl-CoA thiolase

Via homolog UniProt P07097 C8H18O8
Tanimoto 0.55
Mol. weight 242.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4403103
UniProt (similar protein)
P07097
Tanimoto
0.550
Target protein
PA3454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.22 Da
LogP (Crippen) -4.86
H-bond donors 8
H-bond acceptors 8
TPSA 161.84 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C8H18O8

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 1 violation
  • MW ≤ 500 Da 242.2
  • LogP ≤ 5 -4.86
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 161.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C8H18O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3-16H,1-2H2/t3-,4-,5-,6+,7-,8+/m1/s1
InChIKey 
DRDSDQVQSRICML-CUYQCCFGSA-N

Provenance

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

Method
LigQ nearest_k
Query
DNO
Homolog
P07097

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3454.

PDB 11

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)