Ligand profile

CHEMBL4084883

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₃₄H₄₈N₂O₆S
pchembl 8.80 ~1.6 nM
Mol. weight 612.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4084883
UniProt (similar protein)
P13866
pchembl
8.800 (~1.6 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 612.83 Da
LogP (Crippen) 3.90
H-bond donors 4
H-bond acceptors 7
TPSA 119.33 Ų
Rotatable bonds 10
Aromatic rings 2 / 4
Heavy atoms 43
Fraction sp³ C 0.59
Formula C₃₄H₄₈N₂O₆S

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 119.3
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 612.8
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 119.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C34H48N2O6S/c1-21-15-17-36(18-16-21)33(41)34(3,4)35-27(37)8-6-7-23-10-12-24(13-11-23)19-26-20-25(14-9-22(26)2)31-29(39)28(38)30(40)32(42-31)43-5/h9-14,20-21,28-32,38-40H,6-8,15-19H2,1-5H3,(H,35,37)/t28-,29-,30+,31+,32-/m1/s1
InChIKey 
KADFHARZPGEJPM-DSSMMGBBSA-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
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)