Ligand profile

ZINC1429487

Virtual-screening candidate from ZINC.

Bound to: KP13_31484 — 3-oxoacyl-[acyl-carrier-protein] synthase 2

Via homolog UniProt G3XDA2 Formula C₁₄H₁₀BrNO₄
Tanimoto 0.73
Mol. weight 336.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1429487
UniProt (similar protein)
G3XDA2
Tanimoto
0.730
Target protein
KP13_31484

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.14 Da
LogP (Crippen) 3.11
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₄H₁₀BrNO₄

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 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.1
  • LogP ≤ 5 3.11
  • 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)c1cccc(Br)c1
InChI 
InChI=1S/C14H10BrNO4/c15-9-4-1-3-8(7-9)13(18)16-11-6-2-5-10(12(11)17)14(19)20/h1-7,17H,(H,16,18)(H,19,20)
InChIKey 
PFIWWMNMRAWLKG-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_31484.

PDB 13

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

Ligand PDB entry

ChEMBL 15

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)