Ligand profile

CHEMBL3640027

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₅H₃₀O₇

pchembl 9.07 ~0.9 nM

Mol. weight 442.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3640027
UniProt (similar protein): P31639
pchembl: 9.070 (~0.9 nM)
Target protein: VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.51 Da

LogP (Crippen) 1.36

H-bond donors 4

H-bond acceptors 7

TPSA 108.61 Å²

Rotatable bonds 4

Aromatic rings 2 / 5

Heavy atoms 32

Fraction sp³ C 0.52

Formula C₂₅H₃₀O₇

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 108.6
−1 ≤ LogP ≤ 5 1.36

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 442.5
LogP ≤ 5 1.36
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 108.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1CCC2

InChI

InChI=1S/C25H30O7/c1-13-15(9-14-5-6-19-20(10-14)31-8-7-30-19)11-18(17-4-2-3-16(13)17)25-24(29)23(28)22(27)21(12-26)32-25/h5-6,10-11,21-29H,2-4,7-9,12H2,1H3/t21-,22-,23+,24-,25+/m1/s1

InChIKey

AEYHDWSUFFVKLS-RXFVIIJJSA-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: 302227
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3640027 →
UniProt UniProt P31639 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3640027”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3809.

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)