Ligand profile

CHEMBL5773362

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog UniProt Q8N5Z0 Formula C₂₆H₂₅F₂N₅O₄S₂

pchembl 7.72 ~19.1 nM

Mol. weight 573.65 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5773362
UniProt (similar protein): Q8N5Z0
pchembl: 7.720 (~19.1 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 573.65 Da

LogP (Crippen) 3.62

H-bond donors 2

H-bond acceptors 8

TPSA 125.12 Å²

Rotatable bonds 9

Aromatic rings 4 / 5

Heavy atoms 39

Fraction sp³ C 0.31

Formula C₂₆H₂₅F₂N₅O₄S₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 125.1
−1 ≤ LogP ≤ 5 3.62

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 573.6
LogP ≤ 5 3.62
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 125.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(F)CCS(=O)(=O)c3ccccc3)nc2s1

InChI

InChI=1S/C26H25F2N5O4S2/c27-26(28,13-15-39(36,37)18-10-5-2-6-11-18)24-31-22(35)20-23(32-24)38-25(30-20)33-14-7-12-19(33)21(34)29-16-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2,(H,29,34)(H,31,32,35)/t19-/m1/s1

InChIKey

IMYXPMBNPZBXHS-LJQANCHMSA-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: 522665
Binding sites: PF00155

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL5773362 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5773362”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0552.

PDB 20

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

Ligand PDB entry

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)