Ligand profile

6UO

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q70YI1 Formula C₂₁H₂₄N₂O₆S
Mol. weight 432.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6UO
UniProt (similar protein)
Q70YI1
Target protein
VK055_2441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.50 Da
LogP (Crippen) 2.17
H-bond donors 0
H-bond acceptors 7
TPSA 102.87 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.38
Formula C₂₁H₂₄N₂O₆S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 102.9
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.5
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 102.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c3cccnc3
InChI 
InChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1
InChIKey 
KUWLHSSIHRTCQU-IBGZPJMESA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00254

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 2

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

Compound Potency (pchembl)

ZINC 32

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

Compound Similarity (Tanimoto)