Ligand profile

ZINC65743156

Virtual-screening candidate from ZINC.

Bound to: KP13_00591 — Rhamnulokinase

Via homolog UniProt P32171 Formula C₇H₁₄O₇
Tanimoto 0.88
Mol. weight 210.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65743156
UniProt (similar protein)
P32171
Tanimoto
0.875
Target protein
KP13_00591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.18 Da
LogP (Crippen) -3.86
H-bond donors 6
H-bond acceptors 7
TPSA 130.61 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₇H₁₄O₇

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 130.6
  • −1 ≤ LogP ≤ 5 -3.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 -3.86
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 130.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4+,5+,6+,7+/m0/s1
InChIKey 
HAIWUXASLYEWLM-CQOGJGKDSA-N

Provenance

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

Method
LigQ nearest_k
Query
LFR
Homolog
P32171

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_00591.

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)