Ligand profile

ZINC197248785

Virtual-screening candidate from ZINC.

Bound to: KP13_04201 — Phosphoserine aminotransferase

Via homolog UniProt Q9RME2 Formula C₅H₁₂NO₆P
Tanimoto 0.62
Mol. weight 213.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC197248785
UniProt (similar protein)
Q9RME2
Tanimoto
0.621
Target protein
KP13_04201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.13 Da
LogP (Crippen) -1.01
H-bond donors 3
H-bond acceptors 5
TPSA 119.08 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.80
Formula C₅H₁₂NO₆P

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 119.1
  • −1 ≤ LogP ≤ 5 -1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.1
  • LogP ≤ 5 -1.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 119.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@@H](N)COP(=O)(O)O
InChI 
InChI=1S/C5H12NO6P/c1-2-11-5(7)4(6)3-12-13(8,9)10/h4H,2-3,6H2,1H3,(H2,8,9,10)/t4-/m0/s1
InChIKey 
RUTCGGMOOOPHFE-BYPYZUCNSA-N

Provenance

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

Method
LigQ nearest_k
Query
SEP
Homolog
Q9RME2

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)