Ligand profile

ZINC14516509

Virtual-screening candidate from ZINC.

Bound to: KP13_05433 — Enoyl-[acyl-carrier-protein] reductase [NADH]

Via homolog UniProt P0AEK4 Formula C₁₆H₁₄O₅
Tanimoto 0.82
Mol. weight 286.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14516509
UniProt (similar protein)
P0AEK4
Tanimoto
0.822
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.28 Da
LogP (Crippen) 2.86
H-bond donors 1
H-bond acceptors 5
TPSA 72.81 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.19
Formula C₁₆H₁₄O₅

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 72.8
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.3
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO
InChI 
InChI=1S/C16H14O5/c1-10(9-17)4-6-20-16-14-12(5-7-19-14)8-11-2-3-13(18)21-15(11)16/h2-5,7-8,17H,6,9H2,1H3/b10-4-
InChIKey 
SYEZZRGTJNNHEL-WMZJFQQLSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL453805
Homolog
P0AEK4

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_05433.

PDB 17

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

Ligand PDB entry

ChEMBL 60

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)