Ligand profile

ZINC12504154

Virtual-screening candidate from ZINC.

Bound to: KP13_02480 — HTH-type transcriptional regulator

Via homolog UniProt P77245 Formula C₅H₁₁O₈P
Tanimoto 0.62
Mol. weight 230.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12504154
UniProt (similar protein)
P77245
Tanimoto
0.622
Target protein
KP13_02480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.11 Da
LogP (Crippen) -2.47
H-bond donors 5
H-bond acceptors 6
TPSA 136.68 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₅H₁₁O₈P

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 136.7
  • −1 ≤ LogP ≤ 5 -2.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.1
  • LogP ≤ 5 -2.47
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 136.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1
InChIKey 
KTVPXOYAKDPRHY-MBMOQRBOSA-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)