Ligand profile

CHEMBL3703788

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3809 — sodium/pantothenate symporter

Via homolog UniProt P31639 Formula C₂₄H₂₉BrO₅
pchembl 9.21 ~0.6 nM
Mol. weight 477.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3703788
UniProt (similar protein)
P31639
pchembl
9.210 (~0.6 nM)
Target protein
VK055_3809

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 477.40 Da
LogP (Crippen) 2.61
H-bond donors 4
H-bond acceptors 5
TPSA 90.15 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₂₄H₂₉BrO₅

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 90.2
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.4
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChI 
InChI=1S/C24H29BrO5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25)24-23(29)22(28)21(27)19(12-26)30-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKey 
MBLHCQNMEPIISC-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
302152
Binding sites
PF00474

External resources

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

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)