Ligand profile

CHEMBL4282466

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2008 — amino acid permease family protein

Via homolog UniProt Q9UPY5 Formula C₃₂H₅₀O₇
Mol. weight 546.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4282466
UniProt (similar protein)
Q9UPY5
Target protein
VK055_2008

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 546.75 Da
LogP (Crippen) 4.40
H-bond donors 4
H-bond acceptors 7
TPSA 124.29 Ų
Rotatable bonds 12
Aromatic rings 0 / 4
Heavy atoms 39
Fraction sp³ C 0.81
Formula C₃₂H₅₀O₇

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 124.3
  • −1 ≤ LogP ≤ 5 4.40
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 546.7
  • LogP ≤ 5 4.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 124.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@@H]1C2(C)C
InChI 
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1
InChIKey 
FEZDDYPHEHMXLF-YFQQJSGYSA-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
Active
Binding sites
PF13520

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_2008.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 25

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)