Ligand profile

CHEMBL6000301

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 C₂₃H₂₈N₆O₂S

pchembl 8.36 ~4.4 nM

Mol. weight 452.58 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6000301
UniProt (similar protein): Q8N5Z0
pchembl: 8.360 (~4.4 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.58 Da

LogP (Crippen) 2.67

H-bond donors 1

H-bond acceptors 8

TPSA 83.36 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 32

Fraction sp³ C 0.48

Formula C₂₃H₂₈N₆O₂S

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 83.4
−1 ≤ LogP ≤ 5 2.67

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 452.6
LogP ≤ 5 2.67
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 83.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(N2CCCCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O

InChI

InChI=1S/C23H28N6O2S/c1-27-21(31)18-20(26-22(27)28-12-6-3-7-13-28)32-23(25-18)29-14-8-11-17(29)19(30)24-15-16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-15H2,1H3,(H,24,30)/t17-/m1/s1

InChIKey

UEZFSXOBHZXCMH-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: 522644
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL6000301 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6000301”) →

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)