Ligand profile

CHEMBL5749610

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 C₂₂H₂₆N₆O₃S

pchembl 8.10 ~7.9 nM

Mol. weight 454.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5749610
UniProt (similar protein): Q8N5Z0
pchembl: 8.100 (~7.9 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.56 Da

LogP (Crippen) 1.51

H-bond donors 1

H-bond acceptors 9

TPSA 92.59 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 32

Fraction sp³ C 0.45

Formula C₂₂H₂₆N₆O₃S

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 92.6
−1 ≤ LogP ≤ 5 1.51

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 454.6
LogP ≤ 5 1.51
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 92.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(N2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O

InChI

InChI=1S/C22H26N6O3S/c1-26-20(30)17-19(25-21(26)27-10-12-31-13-11-27)32-22(24-17)28-9-5-8-16(28)18(29)23-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,23,29)/t16-/m1/s1

InChIKey

WXXIRNKABVFFTA-MRXNPFEDSA-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: 522645
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL5749610 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5749610”) →

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)