Binder profile

ZINC87491353

Virtual-screening candidate from ZINC.

Bound to: PA1500 — 2-hydroxy-3-oxopropionate reductase

Via homolog UniProt P0A9V8 C7H17NO7S
Tanimoto 0.54
Mol. weight 259.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC87491353
UniProt (similar protein)
P0A9V8
Tanimoto
0.536
Target protein
PA1500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.28 Da
LogP (Crippen) -3.16
H-bond donors 5
H-bond acceptors 7
TPSA 138.53 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C7H17NO7S

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 259.3
  • LogP ≤ 5 -3.16
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 138.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)C[C@@H](O)CN(CO)C(CO)CO
InChI 
InChI=1S/C7H17NO7S/c9-2-6(3-10)8(5-11)1-7(12)4-16(13,14)15/h6-7,9-12H,1-5H2,(H,13,14,15)/t7-/m0/s1
InChIKey 
VTQNJICAQCLYFD-ZETCQYMHSA-N

Provenance

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

Method
LigQ nearest_k
Query
LLQ
Homolog
P0A9V8

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1500.

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)