Ligand profile

CHEMBL1318350

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4196 — ammonium Transporter family protein

Via homolog UniProt P41948 Formula C₂₄H₂₃IN₂S₂
Mol. weight 530.50 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1318350
UniProt (similar protein)
P41948
Target protein
VK055_4196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 530.50 Da
LogP (Crippen) 3.60
H-bond donors 0
H-bond acceptors 3
TPSA 7.12 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 29
Fraction sp³ C 0.21
Formula C₂₄H₂₃IN₂S₂

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 7.1
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 530.5
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 7.1
PAINS Alert

Matches PAINS filter: het_pyridiniums_A(39). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21.[I-]
InChI 
InChI=1S/C24H23N2S2.HI/c1-4-25-18(8-7-17-14-16(3)6-9-20(17)25)15-23-26(5-2)24-19-12-13-27-21(19)10-11-22(24)28-23;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKey 
WXTVEUVKCYUVQQ-UHFFFAOYSA-M

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
Binding sites
PF00909

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_4196.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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)