Ligand profile

ZINC11953215

Virtual-screening candidate from ZINC.

Bound to: KP13_01119 — Octaprenyl-diphosphate synthase

Via homolog UniProt P0AD57 Formula C₁₃H₁₇BrO₃
Tanimoto 0.51
Mol. weight 301.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11953215
UniProt (similar protein)
P0AD57
Tanimoto
0.512
Target protein
KP13_01119

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.18 Da
LogP (Crippen) 4.11
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.46
Formula C₁₃H₁₇BrO₃

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 46.5
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.2
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCOc1ccc(Br)cc1C(=O)O
InChI 
InChI=1S/C13H17BrO3/c1-2-3-4-5-8-17-12-7-6-10(14)9-11(12)13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKey 
QHRNNKWZVDZLRA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
HJX
Homolog
P0AD57

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_01119.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)