Ligand profile

ZINC1429473

Virtual-screening candidate from ZINC.

Bound to: KP13_01032 — 3-oxoacyl-[acyl-carrier-protein] synthase 1

Via homolog UniProt G3XDA2 Formula C₁₈H₁₉NO₄
Tanimoto 0.75
Mol. weight 313.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1429473
UniProt (similar protein)
G3XDA2
Tanimoto
0.750
Target protein
KP13_01032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.35 Da
LogP (Crippen) 3.64
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.22
Formula C₁₈H₁₉NO₄

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 86.6
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.4
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1
InChI 
InChI=1S/C18H19NO4/c1-18(2,3)12-9-7-11(8-10-12)16(21)19-14-6-4-5-13(15(14)20)17(22)23/h4-10,20H,1-3H3,(H,19,21)(H,22,23)
InChIKey 
JAKKJYAWIKDTQV-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
1LR
Homolog
G3XDA2

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_01032.

PDB 17

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)