Ligand profile

CHEMBL3703898

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₄H₂₉ClO₆S

pchembl 9.16 ~0.7 nM

Mol. weight 481.01 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3703898
UniProt (similar protein): P31639
pchembl: 9.160 (~0.7 nM)
Target protein: VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.01 Da

LogP (Crippen) 3.50

H-bond donors 3

H-bond acceptors 7

TPSA 88.38 Å²

Rotatable bonds 6

Aromatic rings 2 / 4

Heavy atoms 32

Fraction sp³ C 0.50

Formula C₂₄H₂₉ClO₆S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 88.4
−1 ≤ LogP ≤ 5 3.50

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 481.0
LogP ≤ 5 3.50
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 88.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CC(C)O3)cc1

InChI

InChI=1S/C24H29ClO6S/c1-4-29-15-7-5-13(6-8-15)10-14-11-17(22-16(18(14)25)9-12(2)30-22)23-20(27)19(26)21(28)24(31-23)32-3/h5-8,11-12,19-21,23-24,26-28H,4,9-10H2,1-3H3/t12?,19-,20-,21+,23+,24-/m1/s1

InChIKey

FKTCSAWCIGEWMN-CGWIHXSTSA-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: 302264
Binding sites: PF00474

External resources

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

ChEMBL ChEMBL compound CHEMBL3703898 →
UniProt UniProt P31639 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3703898”) →

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)