Binder profile

ZINC57988531

Virtual-screening candidate from ZINC.

Bound to: PA3454 — acyl-CoA thiolase

Via homolog UniProt P07097 C12H24O12
Tanimoto 0.60
Mol. weight 360.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57988531
UniProt (similar protein)
P07097
Tanimoto
0.600
Target protein
PA3454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.31 Da
LogP (Crippen) -6.60
H-bond donors 10
H-bond acceptors 12
TPSA 228.60 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.92
Formula C12H24O12

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 Fail 2 violations
  • MW ≤ 500 Da 360.3
  • LogP ≤ 5 -6.60
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 228.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C[C@H](O)[C@@H](O)[C@@H](O[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO
InChI 
InChI=1S/C12H24O12/c13-1-4(16)7(19)9(21)10(22)12(23)24-11(6(18)3-15)8(20)5(17)2-14/h2,4-13,15-23H,1,3H2/t4-,5+,6-,7+,8-,9+,10-,11+,12-/m1/s1
InChIKey 
PYUOYXPEAXAJQI-YWEFFXSVSA-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)