Ligand profile

ZINC2508225

Virtual-screening candidate from ZINC.

Bound to: KP13_03217 — putative N-acetylmannosamine-6-phosphate 2-epimerase

Via homolog UniProt Q9KR62 Formula C₈H₁₅NO₆
Tanimoto 0.61
Mol. weight 221.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2508225
UniProt (similar protein)
Q9KR62
Tanimoto
0.605
Target protein
KP13_03217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.21 Da
LogP (Crippen) -3.23
H-bond donors 5
H-bond acceptors 6
TPSA 127.09 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.75
Formula C₈H₁₅NO₆

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 -3.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.2
  • LogP ≤ 5 -3.23
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
InChIKey 
MBLBDJOUHNCFQT-OSMVPFSASA-N

Provenance

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

Method
LigQ nearest_k
Query
LRY
Homolog
Q9KR62

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_03217.

PDB 4

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)