Ligand profile

CHEMBL425706

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2065 — cysteine--tRNA ligase

Via homolog UniProt Q8NY00 Formula C₂₂H₂₆IN₅O
pchembl 7.77 ~17.0 nM
Mol. weight 503.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL425706
UniProt (similar protein)
Q8NY00
pchembl
7.770 (~17.0 nM)
Target protein
VK055_2065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 503.39 Da
LogP (Crippen) 4.45
H-bond donors 4
H-bond acceptors 6
TPSA 82.10 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.36
Formula C₂₂H₂₆IN₅O

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 82.1
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 503.4
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 82.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3ccccc3n1)CCN2
InChI 
InChI=1S/C22H26IN5O/c1-2-14-12-16-18(8-11-25-20(16)17(23)13-14)24-9-5-10-26-22-27-19-7-4-3-6-15(19)21(29)28-22/h3-4,6-7,12-13,18,24-25H,2,5,8-11H2,1H3,(H2,26,27,28,29)
InChIKey 
SFIPHHPETJSJIE-UHFFFAOYSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF09334

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_2065.

PDB 1

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

Ligand PDB entry

ChEMBL 27

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)