Ligand profile

CHEMBL602786

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1462 — tartrate dehydrogenase

Via homolog UniProt Q5SIY4 Formula C₅H₆Na₂O₅S
pchembl 7.21 ~61.7 nM
Mol. weight 224.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL602786
UniProt (similar protein)
Q5SIY4
pchembl
7.210 (~61.7 nM)
Target protein
VK055_1462

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.15 Da
LogP (Crippen) -9.41
H-bond donors 1
H-bond acceptors 6
TPSA 100.49 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.60
Formula C₅H₆Na₂O₅S

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 100.5
  • −1 ≤ LogP ≤ 5 -9.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.1
  • LogP ≤ 5 -9.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+]
InChI 
InChI=1S/C5H8O5S.2Na/c1-11-3(5(9)10)2(6)4(7)8;;/h2-3,6H,1H3,(H,7,8)(H,9,10);;/q;2*+1/p-2/t2-,3+;;/m1../s1
InChIKey 
MXEMIIHIRYSLDE-OTUWWBTESA-L

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
PF00180

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_1462.

PDB 9

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

Ligand PDB entry

ZINC 10

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)