Ligand profile

ZINC32142422

Virtual-screening candidate from ZINC.

Bound to: VK055_3552 — H+ symporter family protein

Via homolog UniProt O35956 Formula C₁₇H₁₆O₃
Tanimoto 0.82
Mol. weight 268.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32142422
UniProt (similar protein)
O35956
Tanimoto
0.818
Target protein
VK055_3552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.31 Da
LogP (Crippen) 3.41
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.18
Formula C₁₇H₁₆O₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 268.3
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C(=O)c2cccc([C@H](C)C(=O)O)c2)cc1
InChI 
InChI=1S/C17H16O3/c1-11-6-8-13(9-7-11)16(18)15-5-3-4-14(10-15)12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey 
PXERNXYPPAUBJI-LBPRGKRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL571
Homolog
O35956

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_3552.

PDB 1

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

Ligand PDB entry

ChEMBL 19

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)