Ligand profile

CHEMBL6007053

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P53396 Formula C₁₈H₁₂BrFN₂O₅S
pchembl 6.56 ~275.4 nM
Mol. weight 467.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6007053
UniProt (similar protein)
P53396
pchembl
6.560 (~275.4 nM)
Target protein
VK055_1793

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.27 Da
LogP (Crippen) 4.67
H-bond donors 2
H-bond acceptors 5
TPSA 109.54 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₁₈H₁₂BrFN₂O₅S

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 109.5
  • −1 ≤ LogP ≤ 5 4.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 467.3
  • LogP ≤ 5 4.67
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 109.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Nc2cc(-c3ccccc3)ccc2F)c1O
InChI 
InChI=1S/C18H12BrFN2O5S/c19-13-9-16(22(24)25)18(23)17(10-13)28(26,27)21-15-8-12(6-7-14(15)20)11-4-2-1-3-5-11/h1-10,21,23H
InChIKey 
CNABDUNXSMWEQW-UHFFFAOYSA-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
Activity
1243384.0
Curation
pdb_similarity_tanimoto
Binding sites
PF16114

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 55

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)