Ligand profile

ZINC2325870923

Virtual-screening candidate from ZINC.

Bound to: VK055_2441 — FKBP-type peptidyl-prolyl cis-trans isomerase family protein

Via homolog UniProt Q70YI1 Formula C₂₂H₂₅NO₅S
Tanimoto 0.54
Mol. weight 415.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2325870923
UniProt (similar protein)
Q70YI1
Tanimoto
0.535
Target protein
VK055_2441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.51 Da
LogP (Crippen) 2.70
H-bond donors 0
H-bond acceptors 5
TPSA 72.91 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.41
Formula C₂₂H₂₅NO₅S

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 72.9
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.5
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 72.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCCc1ccc2c(c1)CCO2)[C@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChI 
InChI=1S/C22H25NO5S/c24-22(28-13-10-17-8-9-21-19(15-17)11-14-27-21)20-7-4-12-23(20)29(25,26)16-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20H,4,7,10-14,16H2/t20-/m1/s1
InChIKey 
UUXAHJSPAIQCKC-HXUWFJFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
6UO
Homolog
Q70YI1

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_2441.

PDB 2

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

Ligand PDB entry

ChEMBL 3

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

Compound Potency (pchembl)

ZINC 31

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

Compound Similarity (Tanimoto)