Ligand profile

OVN

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

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 6ykt UniProt Q5FAJ3 Formula C₂₁H₃₉N₅O₈S
Mol. weight 521.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OVN
PDB
6ykt
UniProt (similar protein)
Q5FAJ3
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 521.64 Da
LogP (Crippen) -1.14
H-bond donors 5
H-bond acceptors 12
TPSA 199.12 Ų
Rotatable bonds 15
Aromatic rings 1 / 2
Heavy atoms 35
Fraction sp³ C 0.86
Formula C₂₁H₃₉N₅O₈S

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 199.1
  • −1 ≤ LogP ≤ 5 -1.14
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 521.6
  • LogP ≤ 5 -1.14
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 199.1
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)CCCCO)O)O)N
InChI 
InChI=1S/C21H39N5O8S/c1-14(2)10-17(22)21(30)24-35(31,32)34-13-18-20(29)19(28)15(12-33-18)6-5-8-26-11-16(23-25-26)7-3-4-9-27/h11,14-15,17-20,27-29H,3-10,12-13,22H2,1-2H3,(H,24,30)/t15-,17+,18-,19+,20-/m1/s1
InChIKey 
GYRXQACHPUUHBN-MTEHYEEQSA-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)