Ligand profile

CHEMBL5201599

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₀H₁₉N₇O

pchembl 6.72 ~190.5 nM

Mol. weight 373.42 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5201599
UniProt (similar protein): Q581W1
pchembl: 6.720 (~190.5 nM)
Target protein: VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.42 Da

LogP (Crippen) 2.67

H-bond donors 3

H-bond acceptors 8

TPSA 124.86 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 28

Fraction sp³ C 0.10

Formula C₂₀H₁₉N₇O

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 124.9
−1 ≤ LogP ≤ 5 2.67

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 373.4
LogP ≤ 5 2.67
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 124.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1

InChI

InChI=1S/C20H19N7O/c21-18-17-19(27-20(22)26-18)24-12-14(25-17)11-23-10-13-6-8-16(9-7-13)28-15-4-2-1-3-5-15/h1-9,12,23H,10-11H2,(H4,21,22,24,26,27)

InChIKey

OETPLDVKGKXAKN-UHFFFAOYSA-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
Binding sites: PF13561

External resources

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

ChEMBL ChEMBL compound CHEMBL5201599 →
UniProt UniProt Q581W1 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5201599”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0984.

PDB 93

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 34

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)