Ligand profile

CHEMBL5997347

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0519 — adenosine deaminase

Via homolog UniProt P00813 Formula C₂₄H₂₄N₈O₃

pchembl 8.80 ~1.6 nM

Mol. weight 472.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5997347
UniProt (similar protein): P00813
pchembl: 8.800 (~1.6 nM)
Target protein: VK055_0519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.51 Da

LogP (Crippen) 2.11

H-bond donors 3

H-bond acceptors 10

TPSA 149.39 Å²

Rotatable bonds 5

Aromatic rings 5 / 6

Heavy atoms 35

Fraction sp³ C 0.29

Formula C₂₄H₂₄N₈O₃

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 149.4
−1 ≤ LogP ≤ 5 2.11

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 472.5
LogP ≤ 5 2.11
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 149.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@](C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21

InChI

InChI=1S/C24H24N8O3/c1-24(14-7-3-2-4-8-14,22(34)27-16-9-5-10-17(16)33)32-21-15(13-26-32)20-28-19(18-11-6-12-35-18)30-31(20)23(25)29-21/h2-4,6-8,11-13,16-17,33H,5,9-10H2,1H3,(H2,25,29)(H,27,34)/t16-,17+,24-/m1/s1

InChIKey

MNURXUBONYMHGW-XVTZWQNCSA-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: 1217430
Binding sites: PF00962

External resources

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

ChEMBL ChEMBL compound CHEMBL5997347 →
UniProt UniProt P00813 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5997347”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0519.

PDB 12

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)