Ligand profile

ZINC1841307

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt Q5SLE6 Formula C₁₃H₂₄O₃
Tanimoto 0.83
Mol. weight 228.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1841307
UniProt (similar protein)
Q5SLE6
Tanimoto
0.833
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.33 Da
LogP (Crippen) 3.56
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.85
Formula C₁₃H₂₄O₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)CCCCCCCCCCC(=O)O
InChI 
InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)
InChIKey 
NRVDTUOVKXZNCW-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
4AT
Homolog
Q5SLE6

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_03545.

PDB 8

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

Ligand PDB entry

ChEMBL 15

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)