Ligand profile

ZINC165485

Virtual-screening candidate from ZINC.

Bound to: KP13_05572 — putative acetyltransferase protein

Via homolog UniProt Q9HX72 Formula C₁₄H₂₀ClNO₂S
Tanimoto 0.50
Mol. weight 301.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC165485
UniProt (similar protein)
Q9HX72
Tanimoto
0.500
Target protein
KP13_05572

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.84 Da
LogP (Crippen) 3.04
H-bond donors 1
H-bond acceptors 3
TPSA 46.17 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.57
Formula C₁₄H₂₀ClNO₂S

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 46.2
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.8
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(CCNC1CCCCC1)c1ccc(Cl)cc1
InChI 
InChI=1S/C14H20ClNO2S/c15-12-6-8-14(9-7-12)19(17,18)11-10-16-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-11H2
InChIKey 
XOFWAPGMHFSSTA-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
NHE
Homolog
Q9HX72

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_05572.

PDB 1

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)