Ligand profile

ZINC2995449

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WH10 Formula C₂₆H₂₂N₆OS
Tanimoto 0.81
Mol. weight 466.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2995449
UniProt (similar protein)
P9WH10
Tanimoto
0.810
Target protein
KP13_03795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.57 Da
LogP (Crippen) 4.85
H-bond donors 1
H-bond acceptors 7
TPSA 81.39 Ų
Rotatable bonds 7
Aromatic rings 6 / 6
Heavy atoms 34
Fraction sp³ C 0.15
Formula C₂₆H₂₂N₆OS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 81.4
  • −1 ≤ LogP ≤ 5 4.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.6
  • LogP ≤ 5 4.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 81.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c2ccccc2n1CCCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChI 
InChI=1S/C26H22N6OS/c33-26-27-20-12-5-7-14-22(20)31(26)15-8-16-34-25-28-24-23(29-30-25)19-11-4-6-13-21(19)32(24)17-18-9-2-1-3-10-18/h1-7,9-14H,8,15-17H2,(H,27,33)
InChIKey 
UHNNSDOOBQAYDW-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)