Ligand profile

ZINC9632267

Virtual-screening candidate from ZINC.

Bound to: VK055_3424 — drug resistance transporter, Bcr/CflA subfamily protein

Via homolog UniProt P28873 Formula C₂₂H₂₅NO₆S
Tanimoto 1.00
Mol. weight 431.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9632267
UniProt (similar protein)
P28873
Tanimoto
1.000
Target protein
VK055_3424

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.51 Da
LogP (Crippen) 2.67
H-bond donors 0
H-bond acceptors 6
TPSA 89.98 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.36
Formula C₂₂H₂₅NO₆S

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 90.0
  • −1 ≤ LogP ≤ 5 2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.5
  • LogP ≤ 5 2.67
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 90.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChI 
InChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey 
PGWUCBBTVCNQLA-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
CHEMBL1706731
Homolog
P28873

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_3424.

PDB 4

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

Ligand PDB entry

ChEMBL 49

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)