Ligand profile

FHJ

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

Bound to: KP13_31805 — Sulfur carrier protein ThiS adenylyltransferase

Via homolog PDB 6cwy UniProt Q9UBT2 Formula C₂₅H₂₇NO₅
Mol. weight 421.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FHJ
PDB
6cwy
UniProt (similar protein)
Q9UBT2
Target protein
KP13_31805

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 421.49 Da
LogP (Crippen) 3.30
H-bond donors 1
H-bond acceptors 6
TPSA 73.86 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.36
Formula C₂₅H₂₇NO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 73.9
  • −1 ≤ LogP ≤ 5 3.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 421.5
  • LogP ≤ 5 3.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 73.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)OC)C(=O)OC)Nc4ccccc4
InChI 
InChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1
InChIKey 
AOCBOTNEIQNHIY-OAKYZLIPSA-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
PF00899

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_31805.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 30

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)