Ligand profile

ZINC102314234

Virtual-screening candidate from ZINC.

Bound to: KP13_01587 — Transcriptional regulator kdgR

Via homolog UniProt Q43992 Formula C₁₀H₁₀O₃S
Tanimoto 0.55
Mol. weight 210.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102314234
UniProt (similar protein)
Q43992
Tanimoto
0.548
Target protein
KP13_01587

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.25 Da
LogP (Crippen) 2.14
H-bond donors 3
H-bond acceptors 3
TPSA 57.53 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.10
Formula C₁₀H₁₀O₃S

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 57.5
  • −1 ≤ LogP ≤ 5 2.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 2.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C(\S)C(=O)O)c1cccc(O)c1
InChI 
InChI=1S/C10H10O3S/c1-6(9(14)10(12)13)7-3-2-4-8(11)5-7/h2-5,11,14H,1H3,(H,12,13)/b9-6+
InChIKey 
JTVAIDOSLGTTOD-RMKNXTFCSA-N

Provenance

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

Method
LigQ nearest_k
Query
3HB
Homolog
Q43992

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_01587.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)