Ligand profile

ZINC5273895

Virtual-screening candidate from ZINC.

Bound to: KP13_04514 — HTH-type transcriptional regulator betI

Via homolog UniProt C7MT25 Formula C₈H₁₉NO₆S
Tanimoto 0.58
Mol. weight 257.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5273895
UniProt (similar protein)
C7MT25
Tanimoto
0.583
Target protein
KP13_04514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.31 Da
LogP (Crippen) -2.04
H-bond donors 5
H-bond acceptors 6
TPSA 127.09 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₈H₁₉NO₆S

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 127.1
  • −1 ≤ LogP ≤ 5 -2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.3
  • LogP ≤ 5 -2.04
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCCCNC(CO)(CO)CO
InChI 
InChI=1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)
InChIKey 
VFTZCDVTMZWNBF-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
B3P
Homolog
C7MT25

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_04514.

PDB 4

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

Ligand PDB entry

ZINC 11

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

Compound Similarity (Tanimoto)