Ligand profile

178

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

Bound to: VK055_2572 — thrA

Via homolog PDB 1tve UniProt P31116 Formula C₁₈H₂₂O₂S
Mol. weight 302.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
178
PDB
1tve
UniProt (similar protein)
P31116
Target protein
VK055_2572

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.44 Da
LogP (Crippen) 5.50
H-bond donors 2
H-bond acceptors 3
TPSA 40.46 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.33
Formula C₁₈H₂₂O₂S

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 40.5
  • −1 ≤ LogP ≤ 5 5.50
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 302.4
  • LogP ≤ 5 5.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O
InChI 
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
InChIKey 
NEMLLZAROZVCCE-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
PF00742

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_2572.

PDB 4

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)