Ligand profile

ZINC2382328959

Virtual-screening candidate from ZINC.

Bound to: VK055_2065 — cysteine--tRNA ligase

Via homolog UniProt P49589 Formula C₂₇H₃₃N₇O₂
Tanimoto 0.85
Mol. weight 487.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382328959
UniProt (similar protein)
P49589
Tanimoto
0.849
Target protein
VK055_2065

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.61 Da
LogP (Crippen) 4.34
H-bond donors 2
H-bond acceptors 8
TPSA 87.55 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.30
Formula C₂₇H₃₃N₇O₂

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 87.5
  • −1 ≤ LogP ≤ 5 4.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 487.6
  • LogP ≤ 5 4.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 87.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(N(C)CCN(C)C)c(NC(C)=O)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChI 
InChI=1S/C27H33N7O2/c1-18(35)29-22-15-23(26(36-6)16-25(22)33(4)14-13-32(2)3)31-27-28-12-11-21(30-27)20-17-34(5)24-10-8-7-9-19(20)24/h7-12,15-17H,13-14H2,1-6H3,(H,29,35)(H,28,30,31)
InChIKey 
FZPRMSLRRIEUNO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
YY3
Homolog
P49589

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 28

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)