Ligand profile

OVW

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

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 6ykq UniProt Q5FAJ3 Formula C₂₅H₄₇N₅O₇S
Mol. weight 561.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OVW
PDB
6ykq
UniProt (similar protein)
Q5FAJ3
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 561.75 Da
LogP (Crippen) 1.45
H-bond donors 4
H-bond acceptors 11
TPSA 178.89 Ų
Rotatable bonds 18
Aromatic rings 1 / 2
Heavy atoms 38
Fraction sp³ C 0.88
Formula C₂₅H₄₇N₅O₇S

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 178.9
  • −1 ≤ LogP ≤ 5 1.45
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 561.7
  • LogP ≤ 5 1.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 178.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]2O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N
InChI 
InChI=1S/C25H47N5O7S/c1-4-5-6-7-8-9-12-20-15-30(29-27-20)13-10-11-19-16-36-22(24(32)23(19)31)17-37-38(34,35)28-25(33)21(26)14-18(2)3/h15,18-19,21-24,31-32H,4-14,16-17,26H2,1-3H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1
InChIKey 
KJHVCACMAXYEPW-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)