Ligand profile

DV6

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

Bound to: VK055_1245 — putative thiosulfate sulfur transferase

Via homolog PDB 6ku2 UniProt B3ECE3 Formula C₉H₁₈N₃O₂S₂⁺
Mol. weight 264.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DV6
PDB
6ku2
UniProt (similar protein)
B3ECE3
Target protein
VK055_1245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.40 Da
LogP (Crippen) 0.43
H-bond donors 4
H-bond acceptors 5
TPSA 61.36 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₈N₃O₂S₂⁺

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 61.4
  • −1 ≤ LogP ≤ 5 0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.4
  • LogP ≤ 5 0.43
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(=O)O
InChI 
InChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1
InChIKey 
XGMLHKDWXWTLLL-CBAPKCEASA-O

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
PF00581

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_1245.

PDB 6

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

Ligand PDB entry

ChEMBL 8

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)