Binder profile

ZINC225956918

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WNY5 C13H18N2O10
Tanimoto 0.54
Mol. weight 362.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC225956918
UniProt (similar protein)
P9WNY5
Tanimoto
0.538
Target protein
PA1500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.29 Da
LogP (Crippen) -1.76
H-bond donors 6
H-bond acceptors 6
TPSA 207.40 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.54
Formula C13H18N2O10

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 362.3
  • LogP ≤ 5 -1.76
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 207.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@@H](NC(=O)CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C13H18N2O10/c16-8(14-6(12(22)23)1-3-10(18)19)5-9(17)15-7(13(24)25)2-4-11(20)21/h6-7H,1-5H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t6-,7-/m1/s1
InChIKey 
TYEUELXPMRWJMX-RNFRBKRXSA-N

Provenance

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

Method
LigQ nearest_k
Query
9ON
Homolog
P9WNY5

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)