Ligand profile

ZINC856931

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WH10 Formula C₁₉H₂₃N₅S
Tanimoto 0.60
Mol. weight 353.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC856931
UniProt (similar protein)
P9WH10
Tanimoto
0.600
Target protein
KP13_03795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.50 Da
LogP (Crippen) 3.74
H-bond donors 0
H-bond acceptors 6
TPSA 46.84 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.42
Formula C₁₉H₂₃N₅S

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 46.8
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.5
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 46.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21
InChI 
InChI=1S/C19H23N5S/c1-2-10-24-16-9-5-4-8-15(16)17-18(24)20-19(22-21-17)25-14-13-23-11-6-3-7-12-23/h2,4-5,8-9H,1,3,6-7,10-14H2
InChIKey 
OCBKJUWCGPTKJH-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
CHEMBL592712
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)