Ligand profile

ZINC2857670

Virtual-screening candidate from ZINC.

Bound to: VK055_1793 — succinyl-CoA synthetase, alpha subunit

Via homolog UniProt P53396 Formula C₁₃H₁₂BrNO₄S
Tanimoto 0.59
Mol. weight 358.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2857670
UniProt (similar protein)
P53396
Tanimoto
0.588
Target protein
VK055_1793

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.21 Da
LogP (Crippen) 2.96
H-bond donors 2
H-bond acceptors 4
TPSA 75.63 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.08
Formula C₁₃H₁₂BrNO₄S

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 75.6
  • −1 ≤ LogP ≤ 5 2.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.2
  • LogP ≤ 5 2.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1O
InChI 
InChI=1S/C13H12BrNO4S/c1-19-12-7-6-9(14)8-13(12)20(17,18)15-10-4-2-3-5-11(10)16/h2-8,15-16H,1H3
InChIKey 
MDXFESLYXHRFDS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL5962773
Homolog
P53396

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_1793.

PDB 12

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

Ligand PDB entry

ChEMBL 56

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)