Ligand profile

OV8

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

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 6ykn UniProt Q5FAJ3 Formula C₁₈H₃₄N₆O₇S
Mol. weight 478.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OV8
PDB
6ykn
UniProt (similar protein)
Q5FAJ3
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.57 Da
LogP (Crippen) -2.00
H-bond donors 5
H-bond acceptors 12
TPSA 204.91 Ų
Rotatable bonds 12
Aromatic rings 1 / 2
Heavy atoms 32
Fraction sp³ C 0.83
Formula C₁₈H₃₄N₆O₇S

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 204.9
  • −1 ≤ LogP ≤ 5 -2.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 478.6
  • LogP ≤ 5 -2.00
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 204.9
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)CN)O)O)N
InChI 
InChI=1S/C18H34N6O7S/c1-11(2)6-14(20)18(27)22-32(28,29)31-10-15-17(26)16(25)12(9-30-15)4-3-5-24-8-13(7-19)21-23-24/h8,11-12,14-17,25-26H,3-7,9-10,19-20H2,1-2H3,(H,22,27)/t12-,14+,15-,16+,17-/m1/s1
InChIKey 
CBXGRYCGMRFRFP-LMLQULGWSA-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)