Ligand profile

ZINC2525761

Virtual-screening candidate from ZINC.

Bound to: KP13_05503 — Aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q9KQG2 Formula C₈H₄F₃NO₄
Tanimoto 0.57
Mol. weight 235.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2525761
UniProt (similar protein)
Q9KQG2
Tanimoto
0.568
Target protein
KP13_05503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 235.12 Da
LogP (Crippen) 2.31
H-bond donors 1
H-bond acceptors 3
TPSA 80.44 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.12
Formula C₈H₄F₃NO₄

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 80.4
  • −1 ≤ LogP ≤ 5 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 235.1
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChI 
InChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey 
BPCKZQCTLCTDST-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
4NO
Homolog
Q9KQG2

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_05503.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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)