Ligand profile

CHEMBL3703787

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₄H₂₉BrO₆

pchembl 9.13 ~0.7 nM

Mol. weight 493.39 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3703787
UniProt (similar protein): P31639
pchembl: 9.130 (~0.7 nM)
Target protein: VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 493.39 Da

LogP (Crippen) 2.44

H-bond donors 4

H-bond acceptors 6

TPSA 99.38 Å²

Rotatable bonds 6

Aromatic rings 2 / 4

Heavy atoms 31

Fraction sp³ C 0.50

Formula C₂₄H₂₉BrO₆

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 99.4
−1 ≤ LogP ≤ 5 2.44

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 493.4
LogP ≤ 5 2.44
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 99.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1

InChI

InChI=1S/C24H29BrO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-18(16-4-3-5-17(16)20(14)25)24-23(29)22(28)21(27)19(12-26)31-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

InChIKey

HELMTEKXBFJGTB-ZXGKGEBGSA-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: 302151
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3703787 →
UniProt UniProt P31639 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3703787”) →

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)