Ligand profile

ZINC1429478

Virtual-screening candidate from ZINC.

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

Via homolog UniProt G3XDA2 Formula C₁₄H₁₁NO₄
Tanimoto 1.00
Mol. weight 257.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1429478
UniProt (similar protein)
G3XDA2
Tanimoto
1.000
Target protein
KP13_01032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.25 Da
LogP (Crippen) 2.34
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₄H₁₁NO₄

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 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.2
  • LogP ≤ 5 2.34
  • 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 
O=C(Nc1cccc(C(=O)O)c1O)c1ccccc1
InChI 
InChI=1S/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19)
InChIKey 
ZIRLPQKKFAQFCV-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)