Ligand profile

ZINC2560719

Virtual-screening candidate from ZINC.

Bound to: VK055_1200 — major Facilitator Superfamily protein

Via homolog UniProt Q9NRA2 Formula C₂₆H₂₅NO₅S
Tanimoto 1.00
Mol. weight 463.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2560719
UniProt (similar protein)
Q9NRA2
Tanimoto
1.000
Target protein
VK055_1200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.56 Da
LogP (Crippen) 4.92
H-bond donors 2
H-bond acceptors 5
TPSA 84.86 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.23
Formula C₂₆H₂₅NO₅S

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 84.9
  • −1 ≤ LogP ≤ 5 4.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.6
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 84.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChI 
InChI=1S/C26H25NO5S/c1-31-18-12-10-17(11-13-18)15-33-16-24(25(28)29)27-26(30)32-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-16H2,1H3,(H,27,30)(H,28,29)/t24-/m1/s1
InChIKey 
IWZGYHFOLFRYPK-XMMPIXPASA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4638192
Homolog
Q9NRA2

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_1200.

PDB 1

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

Ligand PDB entry

ChEMBL 30

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)