Ligand profile

CHEMBL5201183

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₂H₂₁N₇O

pchembl 10.00 ~0.1 nM

Mol. weight 399.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5201183
UniProt (similar protein): Q581W1
pchembl: 10.000 (~0.1 nM)
Target protein: VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 399.46 Da

LogP (Crippen) 2.84

H-bond donors 2

H-bond acceptors 8

TPSA 123.91 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 30

Fraction sp³ C 0.14

Formula C₂₂H₂₁N₇O

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 123.9
−1 ≤ LogP ≤ 5 2.84

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 399.5
LogP ≤ 5 2.84
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 123.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1

InChI

InChI=1S/C22H21N7O/c1-2-29(13-16-12-25-21-18(26-16)20(23)27-22(24)28-21)17-10-8-15(9-11-17)19(30)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H4,23,24,25,27,28)

InChIKey

ASBJYAZYFSRQAB-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 CHEMBL5201183 →
UniProt UniProt Q581W1 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5201183”) →

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)