Ligand profile

CHEMBL6020062

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 C₂₄H₂₉N₅O₃S

pchembl 7.66 ~21.9 nM

Mol. weight 467.60 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6020062
UniProt (similar protein): Q8N5Z0
pchembl: 7.660 (~21.9 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.60 Da

LogP (Crippen) 3.05

H-bond donors 1

H-bond acceptors 8

TPSA 89.35 Å²

Rotatable bonds 6

Aromatic rings 3 / 5

Heavy atoms 33

Fraction sp³ C 0.50

Formula C₂₄H₂₉N₅O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 89.4
−1 ≤ LogP ≤ 5 3.05

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 467.6
LogP ≤ 5 3.05
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 89.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCc1nn(C2CCOCC2)c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12

InChI

InChI=1S/C24H29N5O3S/c1-2-18-21-20(23(31)29(27-18)17-10-13-32-14-11-17)26-24(33-21)28-12-6-9-19(28)22(30)25-15-16-7-4-3-5-8-16/h3-5,7-8,17,19H,2,6,9-15H2,1H3,(H,25,30)/t19-/m1/s1

InChIKey

LSYKTSXKHRGMSM-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: 522690
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL6020062 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6020062”) →

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)