Ligand profile

KGT

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

Bound to: VK055_1874 — carbon-nitrogen hydrolase family protein

Via homolog PDB 4hgd UniProt P47016 Formula C₁₀H₁₄N₂O₇S
Mol. weight 306.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KGT
PDB
4hgd
UniProt (similar protein)
P47016
Target protein
VK055_1874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.30 Da
LogP (Crippen) -1.96
H-bond donors 5
H-bond acceptors 6
TPSA 149.87 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₄N₂O₇S

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 149.9
  • −1 ≤ LogP ≤ 5 -1.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.3
  • LogP ≤ 5 -1.96
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 149.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O
InChI 
InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1
InChIKey 
PMIVQUCENWNWHX-YFKPBYRVSA-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
PF00795

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_1874.

PDB 7

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 25

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

Compound Similarity (Tanimoto)