Ligand profile

CHEMBL5837150

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 C₂₄H₂₁F₂N₅O₂S

pchembl 8.40 ~4.0 nM

Mol. weight 481.53 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5837150
UniProt (similar protein): Q8N5Z0
pchembl: 8.400 (~4.0 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.53 Da

LogP (Crippen) 3.80

H-bond donors 2

H-bond acceptors 6

TPSA 90.98 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 34

Fraction sp³ C 0.25

Formula C₂₄H₂₁F₂N₅O₂S

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 91.0
−1 ≤ LogP ≤ 5 3.80

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 481.5
LogP ≤ 5 3.80
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 91.0

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)c3ccccc3)nc2s1

InChI

InChI=1S/C24H21F2N5O2S/c25-24(26,16-10-5-2-6-11-16)22-29-20(33)18-21(30-22)34-23(28-18)31-13-7-12-17(31)19(32)27-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,27,32)(H,29,30,33)/t17-/m1/s1

InChIKey

QTGJRNKNCKGOOX-QGZVFWFLSA-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: 522664
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL5837150 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5837150”) →

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)