Ligand profile

4QY

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02480 — HTH-type transcriptional regulator

Via homolog PDB 7en5 UniProt P77245 Formula C₈H₁₆NO₉P
Mol. weight 301.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4QY
PDB
7en5
UniProt (similar protein)
P77245
Target protein
KP13_02480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.19 Da
LogP (Crippen) -2.96
H-bond donors 6
H-bond acceptors 7
TPSA 165.78 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.88
Formula C₈H₁₆NO₉P

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 165.8
  • −1 ≤ LogP ≤ 5 -2.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 301.2
  • LogP ≤ 5 -2.96
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 165.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O
InChI 
InChI=1S/C8H16NO9P/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)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKey 
BRGMHAYQAZFZDJ-FMDGEEDCSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01380

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 2

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)