Ligand profile

ZINC2633246

Virtual-screening candidate from ZINC.

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog UniProt P95468 Formula C₁₆H₂₃NO₆
Tanimoto 0.72
Mol. weight 325.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2633246
UniProt (similar protein)
P95468
Tanimoto
0.722
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.36 Da
LogP (Crippen) 1.50
H-bond donors 2
H-bond acceptors 5
TPSA 96.30 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₆H₂₃NO₆

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 96.3
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.4
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 96.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCN(CCC(=O)O)CCC(=O)O)cc1OC
InChI 
InChI=1S/C16H23NO6/c1-22-13-4-3-12(11-14(13)23-2)5-8-17(9-6-15(18)19)10-7-16(20)21/h3-4,11H,5-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKey 
XPTIVTPBXAJIBG-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
MPP
Homolog
P95468

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_04181.

PDB 39

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)