Ligand profile

ZINC27833790

Virtual-screening candidate from ZINC.

Bound to: KP13_00488 — Aspartate ammonia-lyase

Via homolog UniProt P05042 Formula C₂₄H₁₄O₁₀
Tanimoto 0.57
Mol. weight 462.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27833790
UniProt (similar protein)
P05042
Tanimoto
0.571
Target protein
KP13_00488

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.37 Da
LogP (Crippen) 2.94
H-bond donors 4
H-bond acceptors 6
TPSA 183.34 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 34
Fraction sp³ C 0.00
Formula C₂₄H₁₄O₁₀

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 183.3
  • −1 ≤ LogP ≤ 5 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 462.4
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 183.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChI 
InChI=1S/C24H14O10/c25-19(13-5-7-15(21(27)28)17(9-13)23(31)32)11-1-2-12(4-3-11)20(26)14-6-8-16(22(29)30)18(10-14)24(33)34/h1-10H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey 
FOMRNNDDNMWZFO-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
PMA
Homolog
P05042

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_00488.

PDB 8

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)