Ligand profile

CHEMBL3660169

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 C₁₃H₁₁F₃N₄O₂

pchembl 7.50 ~31.6 nM

Mol. weight 312.25 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3660169
UniProt (similar protein): Q8N5Z0
pchembl: 7.500 (~31.6 nM)
Target protein: VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.25 Da

LogP (Crippen) 1.50

H-bond donors 2

H-bond acceptors 5

TPSA 84.38 Å²

Rotatable bonds 1

Aromatic rings 2 / 3

Heavy atoms 22

Fraction sp³ C 0.23

Formula C₁₃H₁₁F₃N₄O₂

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 84.4
−1 ≤ LogP ≤ 5 1.50

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 312.3
LogP ≤ 5 1.50
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 84.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

N[C@H]1Cc2cn(-c3ccc(C(F)(F)F)cc3)nc2N(O)C1=O

InChI

InChI=1S/C13H11F3N4O2/c14-13(15,16)8-1-3-9(4-2-8)19-6-7-5-10(17)12(21)20(22)11(7)18-19/h1-4,6,10,22H,5,17H2/t10-/m0/s1

InChIKey

UARHWGQCGANSOZ-JTQLQIEISA-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: 227664
Binding sites: PF00155

External resources

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

ChEMBL ChEMBL compound CHEMBL3660169 →
UniProt UniProt Q8N5Z0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3660169”) →

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)