Ligand profile

CHEMBL5829522

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 C₂₄H₂₉N₅O₄S

pchembl 8.00 ~10.0 nM

Mol. weight 483.59 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5829522
UniProt (similar protein): Q8N5Z0
pchembl: 8.000 (~10.0 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.59 Da

LogP (Crippen) 2.64

H-bond donors 1

H-bond acceptors 9

TPSA 98.58 Å²

Rotatable bonds 7

Aromatic rings 3 / 5

Heavy atoms 34

Fraction sp³ C 0.50

Formula C₂₄H₂₉N₅O₄S

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 98.6
−1 ≤ LogP ≤ 5 2.64

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 483.6
LogP ≤ 5 2.64
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 98.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=O)n1C1CCOCC1

InChI

InChI=1S/C24H29N5O4S/c1-32-15-19-26-22-20(23(31)29(19)17-9-12-33-13-10-17)27-24(34-22)28-11-5-8-18(28)21(30)25-14-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,25,30)/t18-/m1/s1

InChIKey

NMASISFVUMRETE-GOSISDBHSA-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: 522673
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL5829522 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5829522”) →

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)