Ligand profile

ZINC2869073

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WH10 Formula C₁₅H₁₈N₄S
Tanimoto 0.67
Mol. weight 286.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2869073
UniProt (similar protein)
P9WH10
Tanimoto
0.673
Target protein
KP13_03795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.40 Da
LogP (Crippen) 3.89
H-bond donors 0
H-bond acceptors 5
TPSA 43.60 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.40
Formula C₁₅H₁₈N₄S

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 43.6
  • −1 ≤ LogP ≤ 5 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 43.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCSc1nnc2c3ccccc3n(CC)c2n1
InChI 
InChI=1S/C15H18N4S/c1-3-5-10-20-15-16-14-13(17-18-15)11-8-6-7-9-12(11)19(14)4-2/h6-9H,3-5,10H2,1-2H3
InChIKey 
AJUCXMKABBPHGD-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)