Binder profile

CHEMBL5828810

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4663 — molybdopterin biosynthesis protein MoeB

Via homolog UniProt P22314 C19H20F3N5O5S2
pchembl 7.26
Mol. weight 519.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5828810
UniProt (similar protein)
P22314
pchembl
7.260
Target protein
PA4663

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 519.53 Da
LogP (Crippen) 1.75
H-bond donors 4
H-bond acceptors 10
TPSA 152.07 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.37
Formula C19H20F3N5O5S2

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.

Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 519.5
  • LogP ≤ 5 1.75
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 152.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(SC(F)(F)F)cc4)nn23)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-10(2-4-12)13-8-16-24-6-5-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
InChIKey 
CZHBRQKRUJRKSV-DGWLBADLSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
685824
Curation
pdb_similarity_tanimoto
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 4

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

Ligand PDB entry

ChEMBL 29

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)