Ligand profile

CHEMBL3415067

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3340 — UDP-N-acetylglucosamine diphosphorylase/glucosamine-1-phosphate N-acetyltransferase

Via homolog UniProt P0ACC7 Formula C₂₂H₂₆N₆O₅S

pchembl 6.37 ~426.6 nM

Mol. weight 486.55 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3415067
UniProt (similar protein): P0ACC7
pchembl: 6.370 (~426.6 nM)
Target protein: VK055_3340

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 486.55 Da

LogP (Crippen) 2.32

H-bond donors 2

H-bond acceptors 8

TPSA 139.40 Å²

Rotatable bonds 8

Aromatic rings 3 / 4

Heavy atoms 34

Fraction sp³ C 0.36

Formula C₂₂H₂₆N₆O₅S

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 139.4
−1 ≤ LogP ≤ 5 2.32

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 486.6
LogP ≤ 5 2.32
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 139.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCc1nn[nH]n1

InChI

InChI=1S/C22H26N6O5S/c1-14-8-9-15-6-4-5-7-17(15)28(14)34(30,31)20-12-16(18(32-2)13-19(20)33-3)23-22(29)11-10-21-24-26-27-25-21/h4-7,12-14H,8-11H2,1-3H3,(H,23,29)(H,24,25,26,27)/t14-/m0/s1

InChIKey

VLDDKUODQSBGGK-AWEZNQCLSA-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00132

External resources

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

ChEMBL ChEMBL compound CHEMBL3415067 →
UniProt UniProt P0ACC7 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3415067”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3340.

PDB 12

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)