Ligand profile

ZINC1717037

Virtual-screening candidate from ZINC.

Bound to: KP13_05503 — Aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q9KQG2 Formula C₁₄H₈N₂O₈
Tanimoto 0.59
Mol. weight 332.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1717037
UniProt (similar protein)
Q9KQG2
Tanimoto
0.588
Target protein
KP13_05503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.22 Da
LogP (Crippen) 2.57
H-bond donors 2
H-bond acceptors 6
TPSA 160.88 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₄H₈N₂O₈

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 160.9
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.2
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 160.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)O
InChI 
InChI=1S/C14H8N2O8/c17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey 
CDYUHLLQUAYYHD-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)