Ligand profile

CHEMBL3415805

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₁₁H₁₄ClNS
pchembl 8.47 ~3.4 nM
Mol. weight 227.76 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3415805
UniProt (similar protein)
P21397
pchembl
8.470 (~3.4 nM)
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.76 Da
LogP (Crippen) 2.75
H-bond donors 0
H-bond acceptors 2
TPSA 3.24 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.27
Formula C₁₁H₁₄ClNS

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 3.2
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.8
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 3.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCN(C)CC(=C)c1cccs1.Cl
InChI 
InChI=1S/C11H13NS.ClH/c1-4-7-12(3)9-10(2)11-6-5-8-13-11;/h1,5-6,8H,2,7,9H2,3H3;1H
InChIKey 
BEOBVKAPEKVAAI-UHFFFAOYSA-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
PF01593

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_0782.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)