Ligand profile

VCW

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

Bound to: KP13_00372 — Maltose-binding periplasmic protein

Via homolog PDB 7ofy UniProt A9CEY9 Formula C₉H₁₈O₁₀S
Mol. weight 318.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VCW
PDB
7ofy
UniProt (similar protein)
A9CEY9
Target protein
KP13_00372

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.30 Da
LogP (Crippen) -3.95
H-bond donors 6
H-bond acceptors 9
TPSA 173.98 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₉H₁₈O₁₀S

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 174.0
  • −1 ≤ LogP ≤ 5 -3.95
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 318.3
  • LogP ≤ 5 -3.95
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 174.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](CO)O)O)O)O)S(=O)(=O)O
InChI 
InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKey 
JTXHNMDHGMNPEG-NZJLWHDDSA-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
PF01547

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_00372.

PDB 12

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)