Ligand profile

CHEMBL6036435

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 C₂₄H₂₂FN₅O₂S

pchembl 8.06 ~8.7 nM

Mol. weight 463.54 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6036435
UniProt (similar protein): Q8N5Z0
pchembl: 8.060 (~8.7 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.54 Da

LogP (Crippen) 3.48

H-bond donors 1

H-bond acceptors 7

TPSA 80.12 Å²

Rotatable bonds 5

Aromatic rings 4 / 5

Heavy atoms 33

Fraction sp³ C 0.25

Formula C₂₄H₂₂FN₅O₂S

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 80.1
−1 ≤ LogP ≤ 5 3.48

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 463.5
LogP ≤ 5 3.48
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 80.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(-c2ccccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O

InChI

InChI=1S/C24H22FN5O2S/c1-29-20(16-10-5-6-11-17(16)25)28-22-19(23(29)32)27-24(33-22)30-13-7-12-18(30)21(31)26-14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3,(H,26,31)/t18-/m1/s1

InChIKey

UPUJNFPLJCMMDF-GOSISDBHSA-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: 522647
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL6036435 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6036435”) →

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)