Ligand profile

ZINC13545198

Virtual-screening candidate from ZINC.

Bound to: VK055_1874 — carbon-nitrogen hydrolase family protein

Via homolog UniProt P47016 Formula C₇H₁₂N₂O₄S
Tanimoto 0.64
Mol. weight 220.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13545198
UniProt (similar protein)
P47016
Tanimoto
0.639
Target protein
VK055_1874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.25 Da
LogP (Crippen) -1.38
H-bond donors 4
H-bond acceptors 4
TPSA 95.50 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₂N₂O₄S

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 95.5
  • −1 ≤ LogP ≤ 5 -1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.2
  • LogP ≤ 5 -1.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CS)C(=O)NCC(=O)O
InChI 
InChI=1S/C7H12N2O4S/c1-4(10)9-5(3-14)7(13)8-2-6(11)12/h5,14H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey 
XCJSVWUDPJQDTK-YFKPBYRVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
KGT
Homolog
P47016

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 8

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 24

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

Compound Similarity (Tanimoto)