Ligand profile

ZINC14728347

Virtual-screening candidate from ZINC.

Bound to: KP13_01799 — (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt Q5G940 Formula C₁₈H₁₈O₆
Tanimoto 0.78
Mol. weight 330.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14728347
UniProt (similar protein)
Q5G940
Tanimoto
0.783
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.34 Da
LogP (Crippen) 3.12
H-bond donors 1
H-bond acceptors 6
TPSA 74.22 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.28
Formula C₁₈H₁₈O₆

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 74.2
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.3
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)CC2=O
InChI 
InChI=1S/C18H18O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-8,15,19H,9H2,1-3H3/t15-/m0/s1
InChIKey 
MRFOCZPULZWYTJ-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
SAK
Homolog
Q5G940

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_01799.

PDB 21

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)