Ligand profile

CHEMBL5205559

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₄H₃₀N₈O₃

pchembl 7.52 ~30.2 nM

Mol. weight 478.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5205559
UniProt (similar protein): Q581W1
pchembl: 7.520 (~30.2 nM)
Target protein: VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.56 Da

LogP (Crippen) 2.03

H-bond donors 2

H-bond acceptors 10

TPSA 153.45 Å²

Rotatable bonds 7

Aromatic rings 3 / 4

Heavy atoms 35

Fraction sp³ C 0.42

Formula C₂₄H₃₀N₈O₃

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 153.4
−1 ≤ LogP ≤ 5 2.03

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 478.6
LogP ≤ 5 2.03
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 153.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1

InChI

InChI=1S/C24H30N8O3/c1-3-12-35-23(34)16-8-10-32(11-9-16)22(33)15-4-6-18(7-5-15)31(2)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h4-7,13,16H,3,8-12,14H2,1-2H3,(H4,25,26,27,29,30)

InChIKey

AMDVLSYFJVONRJ-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 CHEMBL5205559 →
UniProt UniProt Q581W1 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5205559”) →

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)