Ligand profile

ZINC2924258

Virtual-screening candidate from ZINC.

Bound to: KP13_05503 — Aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q9KQG2 Formula C₂₂H₁₄N₄O₁₀
Tanimoto 0.55
Mol. weight 494.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2924258
UniProt (similar protein)
Q9KQG2
Tanimoto
0.550
Target protein
KP13_05503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 494.37 Da
LogP (Crippen) 3.40
H-bond donors 4
H-bond acceptors 8
TPSA 219.08 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 36
Fraction sp³ C 0.00
Formula C₂₂H₁₄N₄O₁₀

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 219.1
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 494.4
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 219.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)cc1
InChI 
InChI=1S/C22H14N4O10/c27-19(23-17-9-13(25(33)34)5-7-15(17)21(29)30)11-1-2-12(4-3-11)20(28)24-18-10-14(26(35)36)6-8-16(18)22(31)32/h1-10H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKey 
HDEQQWBFRYLMTC-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)