Ligand profile

OVB

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

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 6yku UniProt Q5FAJ3 Formula C₂₄H₃₄F₃N₅O₈S
Mol. weight 609.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OVB
PDB
6yku
UniProt (similar protein)
Q5FAJ3
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 609.62 Da
LogP (Crippen) 1.11
H-bond donors 4
H-bond acceptors 12
TPSA 188.12 Ų
Rotatable bonds 13
Aromatic rings 2 / 3
Heavy atoms 41
Fraction sp³ C 0.62
Formula C₂₄H₃₄F₃N₅O₈S

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 188.1
  • −1 ≤ LogP ≤ 5 1.11
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 609.6
  • LogP ≤ 5 1.11
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 188.1
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)c3ccc(cc3)OC(F)(F)F)O)O)N
InChI 
InChI=1S/C24H34F3N5O8S/c1-14(2)10-18(28)23(35)30-41(36,37)39-13-20-22(34)21(33)16(12-38-20)4-3-9-32-11-19(29-31-32)15-5-7-17(8-6-15)40-24(25,26)27/h5-8,11,14,16,18,20-22,33-34H,3-4,9-10,12-13,28H2,1-2H3,(H,30,35)/t16-,18+,20-,21+,22-/m1/s1
InChIKey 
RYNRVLDROIFGBF-RCUFNAHASA-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)