Ligand profile

CHEMBL1160244

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0059 — arginine--tRNA ligase

Via homolog UniProt P54136 Formula C₁₆H₂₆N₁₀O₇S
pchembl 8.35 ~4.5 nM
Mol. weight 502.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1160244
UniProt (similar protein)
P54136
pchembl
8.350 (~4.5 nM)
Target protein
VK055_0059

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 502.51 Da
LogP (Crippen) -4.00
H-bond donors 8
H-bond acceptors 14
TPSA 279.70 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 34
Fraction sp³ C 0.56
Formula C₁₆H₂₆N₁₀O₇S

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 279.7
  • −1 ≤ LogP ≤ 5 -4.00
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 502.5
  • LogP ≤ 5 -4.00
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 279.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C16H26N10O7S/c17-7(2-1-3-21-16(19)20)14(29)25-34(30,31)32-4-8-10(27)11(28)15(33-8)26-6-24-9-12(18)22-5-23-13(9)26/h5-8,10-11,15,27-28H,1-4,17H2,(H,25,29)(H2,18,22,23)(H4,19,20,21)/t7-,8+,10+,11+,15+/m0/s1
InChIKey 
BPKLMCNLHSJSEL-JVEUSOJLSA-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
PF00750

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_0059.

PDB 2

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

Ligand PDB entry

ChEMBL 1

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)