Ligand profile

CHEMBL5863697

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₆H₃₀N₄

pchembl 6.30 ~501.2 nM

Mol. weight 398.55 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5863697
UniProt (similar protein): P24666
pchembl: 6.300 (~501.2 nM)
Target protein: VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.55 Da

LogP (Crippen) 5.59

H-bond donors 2

H-bond acceptors 4

TPSA 41.88 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 30

Fraction sp³ C 0.35

Formula C₂₆H₃₀N₄

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 41.9
−1 ≤ LogP ≤ 5 5.59

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 398.6
LogP ≤ 5 5.59
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 41.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1ccc2cc(-c3cc(NCCCC4CCCNC4)c4ccccc4n3)ccc21

InChI

InChI=1S/C26H30N4/c1-30-15-12-21-16-20(10-11-26(21)30)24-17-25(22-8-2-3-9-23(22)29-24)28-14-5-7-19-6-4-13-27-18-19/h2-3,8-12,15-17,19,27H,4-7,13-14,18H2,1H3,(H,28,29)

InChIKey

CZXQVRZESMPFMJ-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
Activity: 1128251
Binding sites: PF01451

External resources

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

ChEMBL ChEMBL compound CHEMBL5863697 →
UniProt UniProt P24666 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5863697”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5016.

PDB 11

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)