Binder profile

CHEMBL5747752

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4663 — molybdopterin biosynthesis protein MoeB

Via homolog UniProt P22314 C25H25N5O6S

pchembl 7.26

Mol. weight 523.57 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5747752
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 523.57 Da

LogP (Crippen) 1.37

H-bond donors 4

H-bond acceptors 10

TPSA 169.14 Å²

Rotatable bonds 8

Aromatic rings 4 / 5

Heavy atoms 37

Fraction sp³ C 0.24

Formula C25H25N5O6S

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 1 violation

MW ≤ 500 Da 523.6
LogP ≤ 5 1.37
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 169.1

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(-c4cccc(C(=O)c5ccccc5)c4)nn23)[C@H](O)[C@@H]1O

InChI

InChI=1S/C25H25N5O6S/c26-37(34,35)36-14-18-12-20(25(33)24(18)32)28-21-9-10-27-22-13-19(29-30(21)22)16-7-4-8-17(11-16)23(31)15-5-2-1-3-6-15/h1-11,13,18,20,24-25,28,32-33H,12,14H2,(H2,26,34,35)/t18-,20-,24-,25+/m1/s1

InChIKey

RIJVXPSEZBXRBU-KAORUIQYSA-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: 685817
Curation: pdb_similarity_tanimoto
Binding sites: PF00899

External resources

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

ChEMBL ChEMBL compound CHEMBL5747752 →
UniProt UniProt P22314 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5747752”) →

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)