Ligand profile

4M0

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

Bound to: VK055_1194 — anthranilate synthase component II

Via homolog PDB 4ows UniProt P9WFX5 Formula C₈H₉NO₂
Mol. weight 151.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4M0
PDB
4ows
UniProt (similar protein)
P9WFX5
Target protein
VK055_1194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 151.17 Da
LogP (Crippen) 1.28
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.12
Formula C₈H₉NO₂

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 1.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 151.2
  • LogP ≤ 5 1.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(c(c1)N)C(=O)O
InChI 
InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey 
RPGKFFKUTVJVPY-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
PF00591

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_1194.

PDB 16

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)