Ligand profile

ZINC4096329

Virtual-screening candidate from ZINC.

Bound to: KP13_02480 — HTH-type transcriptional regulator

Via homolog UniProt P77245 Formula C₈H₁₅NO₉S
Tanimoto 0.63
Mol. weight 301.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4096329
UniProt (similar protein)
P77245
Tanimoto
0.628
Target protein
KP13_02480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.27 Da
LogP (Crippen) -3.25
H-bond donors 5
H-bond acceptors 8
TPSA 162.62 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.88
Formula C₈H₁₅NO₉S

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 162.6
  • −1 ≤ LogP ≤ 5 -3.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.3
  • LogP ≤ 5 -3.25
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 162.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKey 
WJFVEEAIYIOATH-FMDGEEDCSA-N

Provenance

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

Method
LigQ nearest_k
Query
4QY
Homolog
P77245

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_02480.

PDB 3

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)