Ligand profile

ZINC34250510

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9KR62 Formula C₁₀H₁₇NO₇
Tanimoto 0.67
Mol. weight 263.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34250510
UniProt (similar protein)
Q9KR62
Tanimoto
0.667
Target protein
KP13_03217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.25 Da
LogP (Crippen) -2.66
H-bond donors 4
H-bond acceptors 7
TPSA 133.16 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.70
Formula C₁₀H₁₇NO₇

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 133.2
  • −1 ≤ LogP ≤ 5 -2.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.2
  • LogP ≤ 5 -2.66
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 133.2
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)COC(C)=O
InChI 
InChI=1S/C10H17NO7/c1-5(13)11-7(3-12)9(16)10(17)8(15)4-18-6(2)14/h3,7-10,15-17H,4H2,1-2H3,(H,11,13)/t7-,8+,9+,10+/m0/s1
InChIKey 
VHIAIMBGAMWFCB-SGIHWFKDSA-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)