Binder profile

CHEMBL5864078

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4663 — molybdopterin biosynthesis protein MoeB

Via homolog UniProt P22314 C17H20N6O5S

pchembl 7.26

Mol. weight 420.45 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5864078
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 420.45 Da

LogP (Crippen) -0.47

H-bond donors 4

H-bond acceptors 10

TPSA 164.96 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 29

Fraction sp³ C 0.35

Formula C17H20N6O5S

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 420.5
LogP ≤ 5 -0.47
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(-c4ccccn4)nn23)[C@H](O)[C@@H]1O

InChI

InChI=1S/C17H20N6O5S/c18-29(26,27)28-9-10-7-13(17(25)16(10)24)21-14-4-6-20-15-8-12(22-23(14)15)11-3-1-2-5-19-11/h1-6,8,10,13,16-17,21,24-25H,7,9H2,(H2,18,26,27)/t10-,13-,16-,17+/m1/s1

InChIKey

XDXPCTFDYJMPLE-IXZQUYOESA-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: 685756
Curation: pdb_similarity_tanimoto
Binding sites: PF00899

External resources

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

ChEMBL ChEMBL compound CHEMBL5864078 →
UniProt UniProt P22314 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5864078”) →

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)