Ligand profile

CHEMBL559431

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2229 — alkaline phosphatase H

Via homolog UniProt P10696 Formula C₂₉H₄₇NO₂

pchembl 7.22 ~60.3 nM

Mol. weight 441.70 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL559431
UniProt (similar protein): P10696
pchembl: 7.220 (~60.3 nM)
Target protein: VK055_2229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.70 Da

LogP (Crippen) 6.13

H-bond donors 1

H-bond acceptors 3

TPSA 30.49 Å²

Rotatable bonds 1

Aromatic rings 0 / 6

Heavy atoms 32

Fraction sp³ C 0.93

Formula C₂₉H₄₇NO₂

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 30.5
−1 ≤ LogP ≤ 5 6.13

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 441.7
LogP ≤ 5 6.13
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 30.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1

InChI

InChI=1S/C29H47NO2/c1-17-12-26-27(30-16-17)19(3)29(32-26)11-9-22-23-7-6-20-13-21(31-5)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1

InChIKey

NHQNTVJJVVOJQL-WWGOJCOQSA-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: 791788
Binding sites: PF00245

External resources

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

ChEMBL ChEMBL compound CHEMBL559431 →
UniProt UniProt P10696 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL559431”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2229.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 26

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)