Ligand profile

OVZ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 6ykw UniProt Q5FAJ3 Formula C₂₅H₄₀N₆O₇S
Mol. weight 568.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OVZ
PDB
6ykw
UniProt (similar protein)
Q5FAJ3
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 568.70 Da
LogP (Crippen) -0.16
H-bond donors 5
H-bond acceptors 12
TPSA 190.92 Ų
Rotatable bonds 15
Aromatic rings 2 / 3
Heavy atoms 39
Fraction sp³ C 0.64
Formula C₂₅H₄₀N₆O₇S

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 190.9
  • −1 ≤ LogP ≤ 5 -0.16
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 568.7
  • LogP ≤ 5 -0.16
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 190.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CNCc3ccccc3)O)O)N
InChI 
InChI=1S/C25H40N6O7S/c1-17(2)11-21(26)25(34)29-39(35,36)38-16-22-24(33)23(32)19(15-37-22)9-6-10-31-14-20(28-30-31)13-27-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,27,32-33H,6,9-13,15-16,26H2,1-2H3,(H,29,34)/t19-,21+,22-,23+,24-/m1/s1
InChIKey 
FOFGBZQNHMMVTL-MENZVKOBSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
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 HT085_RS00030.

PDB 20

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

Ligand PDB entry

ChEMBL 21

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)