Ligand profile

ZINC6876534

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O33877 Formula C₁₆H₁₅N₃O₃S
Tanimoto 0.68
Mol. weight 329.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6876534
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 329.38 Da
LogP (Crippen) 2.63
H-bond donors 1
H-bond acceptors 6
TPSA 77.25 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.19
Formula C₁₆H₁₅N₃O₃S

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 77.2
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.4
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 77.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COCc1cc(-c2cccs2)on1)NCc1ccccn1
InChI 
InChI=1S/C16H15N3O3S/c20-16(18-9-12-4-1-2-6-17-12)11-21-10-13-8-14(22-19-13)15-5-3-7-23-15/h1-8H,9-11H2,(H,18,20)
InChIKey 
XQABZFYIMCWKEC-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
IBK
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)