Ligand profile

ZINC165626269

Virtual-screening candidate from ZINC.

Bound to: KP13_05503 — Aspartate-semialdehyde dehydrogenase

Via homolog UniProt Q9KQG2 Formula C₈H₈O₁₀P₂
Tanimoto 0.55
Mol. weight 326.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC165626269
UniProt (similar protein)
Q9KQG2
Tanimoto
0.548
Target protein
KP13_05503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.09 Da
LogP (Crippen) -1.31
H-bond donors 6
H-bond acceptors 4
TPSA 189.66 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₈H₈O₁₀P₂

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 189.7
  • −1 ≤ LogP ≤ 5 -1.31
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 326.1
  • LogP ≤ 5 -1.31
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 189.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(P(=O)(O)O)c(C(=O)O)cc1P(=O)(O)O
InChI 
InChI=1S/C8H8O10P2/c9-7(10)3-1-5(19(13,14)15)4(8(11)12)2-6(3)20(16,17)18/h1-2H,(H,9,10)(H,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKey 
IFKKFURUNPBMJE-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)