Ligand profile

CHEMBL6054133

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 C₂₄H₂₆N₆OS

pchembl 7.47 ~33.9 nM

Mol. weight 446.58 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6054133
UniProt (similar protein): Q8N5Z0
pchembl: 7.470 (~33.9 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.58 Da

LogP (Crippen) 3.94

H-bond donors 1

H-bond acceptors 7

TPSA 75.94 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 32

Fraction sp³ C 0.33

Formula C₂₄H₂₆N₆OS

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 75.9
−1 ≤ LogP ≤ 5 3.94

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 446.6
LogP ≤ 5 3.94
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 75.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCc1c(-c2cnn(C)c2)cnc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12

InChI

InChI=1S/C24H26N6OS/c1-3-18-19(17-13-27-29(2)15-17)14-25-22-21(18)32-24(28-22)30-11-7-10-20(30)23(31)26-12-16-8-5-4-6-9-16/h4-6,8-9,13-15,20H,3,7,10-12H2,1-2H3,(H,26,31)/t20-/m1/s1

InChIKey

HJDAIKLEXWVBIQ-HXUWFJFHSA-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: 962773
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL6054133 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6054133”) →

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)