Ligand profile

AHC

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog PDB 2ay1 UniProt P95468 Formula C₉H₁₁NO₂
Mol. weight 165.19 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
AHC
PDB
2ay1
UniProt (similar protein)
P95468
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 165.19 Da
LogP (Crippen) 1.29
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.22
Formula C₉H₁₁NO₂

Drug-likeness

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

Permeability proxy High

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 63.3
  • −1 ≤ LogP ≤ 5 1.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 165.2
  • LogP ≤ 5 1.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.3
PAINS Alert

Matches PAINS filter: anil_no_alk(40). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1CCC(=O)O)N
InChI 
InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
InChIKey 
WXOHKMNWMKZMND-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00155

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 38

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 50

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

Compound Similarity (Tanimoto)