Ligand profile

ZINC1712438

Virtual-screening candidate from ZINC.

Bound to: KP13_04201 — Phosphoserine aminotransferase

Via homolog UniProt P23721 Formula C₉H₁₂O₈
Tanimoto 0.50
Mol. weight 248.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1712438
UniProt (similar protein)
P23721
Tanimoto
0.500
Target protein
KP13_04201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.19 Da
LogP (Crippen) -0.13
H-bond donors 4
H-bond acceptors 4
TPSA 149.20 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.56
Formula C₉H₁₂O₈

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.

  • TPSA ≤ 90 Ų 149.2
  • −1 ≤ LogP ≤ 5 -0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.2
  • LogP ≤ 5 -0.13
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(CCC(=O)O)(C(=O)O)C(=O)O
InChI 
InChI=1S/C9H12O8/c10-5(11)1-3-9(7(14)15,8(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKey 
GGRGTHFWHGANTA-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
GAM
Homolog
P23721

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04201.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 37

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)