Ligand profile

ZINC1652265

Virtual-screening candidate from ZINC.

Bound to: KP13_04201 — Phosphoserine aminotransferase

Via homolog UniProt P23721 Formula C₁₂H₂₅NO₂
Tanimoto 0.54
Mol. weight 215.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1652265
UniProt (similar protein)
P23721
Tanimoto
0.536
Target protein
KP13_04201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.34 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₂H₂₅NO₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 63.3
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.3
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCC[C@](C)(N)C(=O)O
InChI 
InChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-10-12(2,13)11(14)15/h3-10,13H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKey 
AVOOJFIWCZFMNT-LBPRGKRZSA-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)