Ligand profile

ZINC45254284

Virtual-screening candidate from ZINC.

Bound to: VK055_2077 — short chain dehydrogenase family protein

Via homolog UniProt P14061 Formula C₁₇H₁₄O₂S
Tanimoto 1.00
Mol. weight 282.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC45254284
UniProt (similar protein)
P14061
Tanimoto
1.000
Target protein
VK055_2077

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.36 Da
LogP (Crippen) 4.80
H-bond donors 2
H-bond acceptors 3
TPSA 40.46 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.06
Formula C₁₇H₁₄O₂S

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 40.5
  • −1 ≤ LogP ≤ 5 4.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.4
  • LogP ≤ 5 4.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O
InChI 
InChI=1S/C17H14O2S/c1-11-9-13(5-6-15(11)19)17-8-7-16(20-17)12-3-2-4-14(18)10-12/h2-10,18-19H,1H3
InChIKey 
ICDRVGLMFQWTDX-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
CHEMBL570596
Homolog
P14061

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_2077.

PDB 13

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)