Ligand profile

CHEMBL5847771

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 C₂₁H₂₁N₇O₃S

pchembl 8.14 ~7.2 nM

Mol. weight 451.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5847771
UniProt (similar protein): Q8N5Z0
pchembl: 8.140 (~7.2 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.51 Da

LogP (Crippen) 2.03

H-bond donors 1

H-bond acceptors 10

TPSA 119.04 Å²

Rotatable bonds 5

Aromatic rings 4 / 5

Heavy atoms 32

Fraction sp³ C 0.33

Formula C₂₁H₂₁N₇O₃S

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 119.0
−1 ≤ LogP ≤ 5 2.03

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 451.5
LogP ≤ 5 2.03
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 119.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3c(=O)n2C)n1

InChI

InChI=1S/C21H21N7O3S/c1-12-23-18(31-26-12)16-25-19-15(20(30)27(16)2)24-21(32-19)28-10-6-9-14(28)17(29)22-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,22,29)/t14-/m1/s1

InChIKey

APJDPEXGSGSPJF-CQSZACIVSA-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: 522606
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL5847771 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5847771”) →

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)