Ligand profile

FGX

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

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 7bzj UniProt B8ZKS5 Formula C₂₈H₃₁BN₅O₉PS
Mol. weight 655.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FGX
PDB
7bzj
UniProt (similar protein)
B8ZKS5
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 655.44 Da
LogP (Crippen) 1.43
H-bond donors 5
H-bond acceptors 15
TPSA 204.53 Ų
Rotatable bonds 9
Aromatic rings 4 / 7
Heavy atoms 45
Fraction sp³ C 0.36
Formula C₂₈H₃₁BN₅O₉PS

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 204.5
  • −1 ≤ LogP ≤ 5 1.43
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 655.4
  • LogP ≤ 5 1.43
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 204.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[B-]12(CCc3c1cc(cc3)[C@@H](c4ccc(cc4)SCC(=O)C)O)O[C@H]5[C@@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)CO[P+](O)(O)O
InChI 
InChI=1S/C28H31BN5O9PS/c1-15(35)12-45-19-6-4-17(5-7-19)23(36)18-3-2-16-8-9-29(20(16)10-18)42-24-21(11-40-44(37,38)39)41-28(25(24)43-29)34-14-33-22-26(30)31-13-32-27(22)34/h2-7,10,13-14,21,23-25,28,36-39H,8-9,11-12H2,1H3,(H2,30,31,32)/t21-,23+,24-,25+,28+,29?/m0/s1
InChIKey 
YYNKFKBRIAWSCO-BCPZDIKOSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13603

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)