Binder profile

ZINC4098944

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt P17597 C19H18N4O8

Tanimoto 0.81

Mol. weight 430.37 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC4098944
UniProt (similar protein): P17597
Tanimoto: 0.811
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.37 Da

LogP (Crippen) 2.58

H-bond donors 1

H-bond acceptors 11

TPSA 144.24 Å²

Rotatable bonds 9

Aromatic rings 3 / 3

Heavy atoms 31

Fraction sp³ C 0.21

Formula C19H18N4O8

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 430.4
LogP ≤ 5 2.58
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 11

Veber's rules Fail

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 144.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1

InChI

InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)

InChIKey

RYVIXQCRCQLFCM-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Query: CHEMBL2289344
Homolog: P17597

External resources

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

ZINC ZINC15 ZINC4098944 →
ZINC ZINC20 ZINC4098944 →
UniProt UniProt P17597 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC4098944”) →

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 38

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)