Ligand profile

ZINC8617535

Virtual-screening candidate from ZINC.

Bound to: KP13_03782 — Glycosyltransferase family 8

Via homolog UniProt Q8KHJ3 Formula C₉H₁₃FN₂O₁₂P₂
Tanimoto 0.50
Mol. weight 422.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8617535
UniProt (similar protein)
Q8KHJ3
Tanimoto
0.500
Target protein
KP13_03782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.15 Da
LogP (Crippen) -2.48
H-bond donors 6
H-bond acceptors 10
TPSA 217.84 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.56
Formula C₉H₁₃FN₂O₁₂P₂

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 217.8
  • −1 ≤ LogP ≤ 5 -2.48
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 422.2
  • LogP ≤ 5 -2.48
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 217.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChI 
InChI=1S/C9H13FN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/t4-,5+,6+,8-/m0/s1
InChIKey 
FOZCNVFQOJRHFF-FJDLHZNMSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1229737
Homolog
Q8KHJ3

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_03782.

PDB 1

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 14

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

Compound Similarity (Tanimoto)