Ligand profile

CHEMBL485831

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₁₃H₂₂N₄O₅S
pchembl 8.68 ~2.1 nM
Mol. weight 346.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL485831
UniProt (similar protein)
P13866
pchembl
8.680 (~2.1 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.41 Da
LogP (Crippen) -1.93
H-bond donors 5
H-bond acceptors 6
TPSA 155.82 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 23
Fraction sp³ C 0.69
Formula C₁₃H₂₂N₄O₅S

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 155.8
  • −1 ≤ LogP ≤ 5 -1.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.4
  • LogP ≤ 5 -1.93
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 155.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChI 
InChI=1S/C13H22N4O5S/c14-7(3-4-10(15)18)11(19)16-8(6-23)12(20)17-5-1-2-9(17)13(21)22/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22)/t7-,8-,9-/m0/s1
InChIKey 
QFTRCUPCARNIPZ-CIUDSAMLSA-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
Activity
Active
Binding sites
PF00474

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_2642.

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)