Ligand profile

LL7

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3742 — peptidyl-prolyl cis-trans isomerase in protein folding

Via homolog PDB 6o49 UniProt Q3JK38 Formula C₂₅H₃₃N₃O₇S
Mol. weight 519.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LL7
PDB
6o49
UniProt (similar protein)
Q3JK38
Target protein
VK055_3742

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 519.62 Da
LogP (Crippen) 2.54
H-bond donors 2
H-bond acceptors 7
TPSA 123.27 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 36
Fraction sp³ C 0.44
Formula C₂₅H₃₃N₃O₇S

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 123.3
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 519.6
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 123.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
InChI 
InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1
InChIKey 
WNVXSKRDYHCOMK-FQEVSTJZSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
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_3742.

PDB 9

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 50

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

Compound Similarity (Tanimoto)