Binder profile

FHJ

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

Bound to: PA4663 — molybdopterin biosynthesis protein MoeB

Via homolog PDB 6cwy UniProt Q9UBE0 C25H27NO5
Mol. weight 421.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FHJ
PDB
6cwy
UniProt (similar protein)
Q9UBE0
Target protein
PA4663

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.

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 TPW 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 binders for this protein

Quick navigation to other ligands bound to PA4663.

PDB 3

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)