Ligand profile

CHEMBL5171330

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₂H₃₉FN₈O₅S₃
pchembl 6.05 ~891.3 nM
Mol. weight 730.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5171330
UniProt (similar protein)
Q9NXA8
pchembl
6.050 (~891.3 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 730.91 Da
LogP (Crippen) 3.27
H-bond donors 7
H-bond acceptors 8
TPSA 186.04 Ų
Rotatable bonds 17
Aromatic rings 4 / 5
Heavy atoms 49
Fraction sp³ C 0.41
Formula C₃₂H₃₉FN₈O₅S₃

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 186.0
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 730.9
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 186.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1noc(=S)[nH]1)NS(=O)(=O)c1cccc(F)c1
InChI 
InChI=1S/C32H39FN8O5S3/c33-21-7-5-10-23(18-21)49(44,45)41-26(13-3-4-15-34-31(47)35-16-14-28-39-32(48)46-40-28)29(42)38-27(30(43)37-22-8-6-9-22)17-20-19-36-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,36,41H,3-4,6,8-9,13-17H2,(H,37,43)(H,38,42)(H2,34,35,47)(H,39,40,48)/t26-,27-/m0/s1
InChIKey 
WXBJZKPPDQVWMC-SVBPBHIXSA-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)