Ligand profile

ZINC6979742

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WH10 Formula C₁₃H₁₄N₄OS
Tanimoto 0.61
Mol. weight 274.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6979742
UniProt (similar protein)
P9WH10
Tanimoto
0.614
Target protein
KP13_03795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.35 Da
LogP (Crippen) 2.08
H-bond donors 1
H-bond acceptors 6
TPSA 63.83 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.31
Formula C₁₃H₁₄N₄OS

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 63.8
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.3
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1c2ccccc2c2nnc(SCCO)nc21
InChI 
InChI=1S/C13H14N4OS/c1-2-17-10-6-4-3-5-9(10)11-12(17)14-13(16-15-11)19-8-7-18/h3-6,18H,2,7-8H2,1H3
InChIKey 
VVCAYZIJWYSMAR-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)