Binder profile

CHEMBL2269024

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt C0L093 C16H14N6O2S

pchembl 7.49

Mol. weight 354.40 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2269024
UniProt (similar protein): C0L093
pchembl: 7.490
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.40 Da

LogP (Crippen) 2.09

H-bond donors 1

H-bond acceptors 7

TPSA 102.14 Å²

Rotatable bonds 3

Aromatic rings 4 / 4

Heavy atoms 25

Fraction sp³ C 0.12

Formula C16H14N6O2S

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 354.4
LogP ≤ 5 2.09
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 102.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1

InChI

InChI=1S/C16H14N6O2S/c1-10-9-11(2)22-15(18-10)19-16(20-22)25(23,24)21-13-7-3-5-12-6-4-8-17-14(12)13/h3-9,21H,1-2H3

InChIKey

HFOXYAPCRUPHDA-UHFFFAOYSA-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00205' 'PF02775' 'PF02776

External resources

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

ChEMBL ChEMBL compound CHEMBL2269024 →
UniProt UniProt C0L093 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2269024”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3506.

PDB 14

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

Ligand PDB entry

ChEMBL 37

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)