Binder profile

CHEMBL2289321

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt P17597 C15H14N2O5S

pchembl 7.14

Mol. weight 334.35 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2289321
UniProt (similar protein): P17597
pchembl: 7.140
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.35 Da

LogP (Crippen) 2.55

H-bond donors 1

H-bond acceptors 7

TPSA 98.61 Å²

Rotatable bonds 6

Aromatic rings 2 / 2

Heavy atoms 23

Fraction sp³ C 0.20

Formula C15H14N2O5S

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 334.4
LogP ≤ 5 2.55
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 98.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1

InChI

InChI=1S/C15H14N2O5S/c1-8(18)9-5-4-6-10(13(9)14(19)20)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)

InChIKey

NEJZCVTYWKTMRI-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 CHEMBL2289321 →
UniProt UniProt P17597 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2289321”) →

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)