Ligand profile

CHEMBL510679

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3432 — H+ antiporter-2 family protein

Via homolog UniProt Q16572 Formula C₂₄H₂₈INO₂
pchembl 9.35 ~0.4 nM
Mol. weight 489.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL510679
UniProt (similar protein)
Q16572
pchembl
9.350 (~0.4 nM)
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.40 Da
LogP (Crippen) 4.72
H-bond donors 1
H-bond acceptors 3
TPSA 32.70 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.42
Formula C₂₄H₂₈INO₂

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

  • TPSA ≤ 90 Ų 32.7
  • −1 ≤ LogP ≤ 5 4.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.4
  • LogP ≤ 5 4.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 32.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChI 
InChI=1S/C24H28INO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-9,12,19,22-23,27H,10-11,13-17H2/b12-5+/t22-,23-/m1/s1
InChIKey 
ZELYQBXNENJYKG-HFFNVBOQSA-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
Binding sites
PF07690

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_3432.

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)