Ligand profile

CHEMBL5177283

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₂H₄₁FN₆O₆S₂
pchembl 6.96 ~109.6 nM
Mol. weight 688.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5177283
UniProt (similar protein)
Q9NXA8
pchembl
6.960 (~109.6 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 688.85 Da
LogP (Crippen) 2.85
H-bond donors 7
H-bond acceptors 6
TPSA 181.52 Ų
Rotatable bonds 17
Aromatic rings 3 / 4
Heavy atoms 47
Fraction sp³ C 0.44
Formula C₃₂H₄₁FN₆O₆S₂

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 181.5
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 688.8
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 181.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1
InChI 
InChI=1S/C32H41FN6O6S2/c33-22-8-7-11-24(19-22)47(44,45)39-27(14-5-6-16-34-32(46)35-17-15-29(40)41)30(42)38-28(31(43)37-23-9-1-2-10-23)18-21-20-36-26-13-4-3-12-25(21)26/h3-4,7-8,11-13,19-20,23,27-28,36,39H,1-2,5-6,9-10,14-18H2,(H,37,43)(H,38,42)(H,40,41)(H2,34,35,46)/t27-,28-/m0/s1
InChIKey 
CVIOEZHAWIHZMK-NSOVKSMOSA-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
Binding sites
PF02146

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_1346.

PDB 21

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

Ligand PDB entry

ChEMBL 84

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)