Ligand profile

ZINC6455268

Virtual-screening candidate from ZINC.

Bound to: KP13_03795 — dTDP-4-dehydrorhamnose 3,5-epimerase in cps region

Via homolog UniProt P9WH10 Formula C₁₉H₁₆N₆OS
Tanimoto 0.69
Mol. weight 376.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6455268
UniProt (similar protein)
P9WH10
Tanimoto
0.695
Target protein
KP13_03795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.45 Da
LogP (Crippen) 3.33
H-bond donors 2
H-bond acceptors 6
TPSA 92.25 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 27
Fraction sp³ C 0.16
Formula C₁₉H₁₆N₆OS

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 92.2
  • −1 ≤ LogP ≤ 5 3.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.4
  • LogP ≤ 5 3.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c2ccccc2n1CCCSc1nnc2c(n1)[nH]c1ccccc12
InChI 
InChI=1S/C19H16N6OS/c26-19-21-14-8-3-4-9-15(14)25(19)10-5-11-27-18-22-17-16(23-24-18)12-6-1-2-7-13(12)20-17/h1-4,6-9H,5,10-11H2,(H,21,26)(H,20,22,24)
InChIKey 
ALIWTWNHIMOXAD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL589101
Homolog
P9WH10

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_03795.

PDB 5

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

Ligand PDB entry

ChEMBL 5

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)