Ligand profile

9AG

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

Bound to: VK055_1426 — DSBA-like thioredoxin domain protein

Via homolog PDB 6bqx UniProt P0AEG4 Formula C₁₄H₁₅NO
Mol. weight 213.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9AG
PDB
6bqx
UniProt (similar protein)
P0AEG4
Target protein
VK055_1426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.28 Da
LogP (Crippen) 3.20
H-bond donors 1
H-bond acceptors 2
TPSA 21.26 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.14
Formula C₁₄H₁₅NO

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 21.3
  • −1 ≤ LogP ≤ 5 3.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 3.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 21.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNCc1ccc(cc1)Oc2ccccc2
InChI 
InChI=1S/C14H15NO/c1-15-11-12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
InChIKey 
YWBKPTGYRUSBFV-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
PF01323

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1426.

PDB 25

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

Ligand PDB entry

ChEMBL 11

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)