Binder profile

CHEMBL2289305

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt P17597 C14H12F2N2O6

pchembl 7.19

Mol. weight 342.25 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2289305
UniProt (similar protein): P17597
pchembl: 7.190
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.25 Da

LogP (Crippen) 2.59

H-bond donors 1

H-bond acceptors 7

TPSA 100.00 Å²

Rotatable bonds 7

Aromatic rings 2 / 2

Heavy atoms 24

Fraction sp³ C 0.21

Formula C14H12F2N2O6

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 342.3
LogP ≤ 5 2.59
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 100.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1

InChI

InChI=1S/C14H12F2N2O6/c1-21-9-6-10(22-2)18-14(17-9)24-8-5-3-4-7(23-13(15)16)11(8)12(19)20/h3-6,13H,1-2H3,(H,19,20)

InChIKey

VHUYGCJFNJUONQ-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 CHEMBL2289305 →
UniProt UniProt P17597 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2289305”) →

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)