Binder profile

CHEMBL5768102

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4663 — molybdopterin biosynthesis protein MoeB

Via homolog UniProt P22314 C21H22N6O5S

pchembl 7.26

Mol. weight 470.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5768102
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 470.51 Da

LogP (Crippen) 0.69

H-bond donors 4

H-bond acceptors 10

TPSA 164.96 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 33

Fraction sp³ C 0.29

Formula C21H22N6O5S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 470.5
LogP ≤ 5 0.69
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 165.0

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(-c4cnc5ccccc5c4)nn23)[C@H](O)[C@@H]1O

InChI

InChI=1S/C21H22N6O5S/c22-33(30,31)32-11-14-8-17(21(29)20(14)28)25-18-5-6-23-19-9-16(26-27(18)19)13-7-12-3-1-2-4-15(12)24-10-13/h1-7,9-10,14,17,20-21,25,28-29H,8,11H2,(H2,22,30,31)/t14-,17-,20-,21+/m1/s1

InChIKey

BOWWVKGCWVBOPJ-NVGWVTIJSA-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: 685769
Curation: pdb_similarity_tanimoto
Binding sites: PF00899

External resources

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

ChEMBL ChEMBL compound CHEMBL5768102 →
UniProt UniProt P22314 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5768102”) →

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)