Ligand profile

CHEMBL4061935

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2642 — sodium:solute symporter family protein

Via homolog UniProt P13866 Formula C₂₇H₃₉NO₆S
pchembl 8.48 ~3.3 nM
Mol. weight 505.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4061935
UniProt (similar protein)
P13866
pchembl
8.480 (~3.3 nM)
Target protein
VK055_2642

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.68 Da
LogP (Crippen) 2.56
H-bond donors 5
H-bond acceptors 8
TPSA 111.41 Ų
Rotatable bonds 11
Aromatic rings 2 / 3
Heavy atoms 35
Fraction sp³ C 0.56
Formula C₂₇H₃₉NO₆S

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 111.4
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 505.7
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 111.4
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(OCCCNC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C27H39NO6S/c1-17-6-9-19(25-23(31)22(30)24(32)26(34-25)35-4)15-20(17)14-18-7-10-21(11-8-18)33-13-5-12-28-27(2,3)16-29/h6-11,15,22-26,28-32H,5,12-14,16H2,1-4H3/t22-,23-,24+,25+,26-/m1/s1
InChIKey 
APXKNAXMBOAREU-PUHDZGQXSA-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)