Ligand profile

ZINC3235314

Virtual-screening candidate from ZINC.

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog UniProt P49327 Formula C₁₆H₁₃F₄NO₃S
Tanimoto 0.79
Mol. weight 375.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3235314
UniProt (similar protein)
P49327
Tanimoto
0.792
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.34 Da
LogP (Crippen) 4.62
H-bond donors 1
H-bond acceptors 4
TPSA 47.56 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.19
Formula C₁₆H₁₃F₄NO₃S

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 47.6
  • −1 ≤ LogP ≤ 5 4.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.3
  • LogP ≤ 5 4.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 47.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1
InChI 
InChI=1S/C16H13F4NO3S/c17-15(18)24-12-3-1-2-11(8-12)23-9-14(22)21-10-4-6-13(7-5-10)25-16(19)20/h1-8,15-16H,9H2,(H,21,22)
InChIKey 
JHOSNTGNDJZAFH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1380959
Homolog
P49327

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_1250.

PDB 15

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

Ligand PDB entry

ChEMBL 100

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)