Ligand profile

ZINC2243769

Virtual-screening candidate from ZINC.

Bound to: KP13_03868 — 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt O33877 Formula C₆H₈N₆S₂
Tanimoto 0.68
Mol. weight 228.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2243769
UniProt (similar protein)
O33877
Tanimoto
0.679
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.31 Da
LogP (Crippen) 0.81
H-bond donors 2
H-bond acceptors 6
TPSA 83.14 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.33
Formula C₆H₈N₆S₂

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 83.1
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1n[nH]c(SCCSc2ncn[nH]2)n1
InChI 
InChI=1S/C6H8N6S2/c1(13-5-7-3-9-11-5)2-14-6-8-4-10-12-6/h3-4H,1-2H2,(H,7,9,11)(H,8,10,12)
InChIKey 
AUDUPCFJTNCKAI-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
C9H
Homolog
O33877

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_03868.

PDB 13

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)