Ligand profile

ZINC328593901

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P53396 Formula C₁₄H₁₀BrClFNO₄S
Tanimoto 0.59
Mol. weight 422.66 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC328593901
UniProt (similar protein)
P53396
Tanimoto
0.593
Target protein
VK055_1793

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.66 Da
LogP (Crippen) 3.83
H-bond donors 1
H-bond acceptors 4
TPSA 72.47 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₄H₁₀BrClFNO₄S

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 72.5
  • −1 ≤ LogP ≤ 5 3.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.7
  • LogP ≤ 5 3.83
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Br)c(F)c1
InChI 
InChI=1S/C14H10BrClFNO4S/c1-22-14(19)8-2-5-12(11(17)6-8)18-23(20,21)13-7-9(16)3-4-10(13)15/h2-7,18H,1H3
InChIKey 
XMTFUDQTVJIRTF-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
CHEMBL5808222
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)