Binder profile

ZINC242575109

Virtual-screening candidate from ZINC.

Bound to: PA4267 — 30S ribosomal protein S7

Via homolog UniProt P17291 C17H34N4O10

Tanimoto 0.90

Mol. weight 454.48 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC242575109
UniProt (similar protein): P17291
Tanimoto: 0.905
Target protein: PA4267

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.48 Da

LogP (Crippen) -6.65

H-bond donors 10

H-bond acceptors 14

TPSA 262.38 Å²

Rotatable bonds 6

Aromatic rings 0 / 3

Heavy atoms 31

Fraction sp³ C 1.00

Formula C17H34N4O10

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 Fail 2 violations

MW ≤ 500 Da 454.5
LogP ≤ 5 -6.65
H-bond donors ≤ 5 10
H-bond acceptors ≤ 10 14

Veber's rules Fail

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 262.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7+,8+,9-,10+,11-,12+,13-,14+,15-,16+,17-/m0/s1

InChIKey

NSKGQURZWSPSBC-ZDEQPKRUSA-N

Provenance

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

Method: LigQ nearest_k
Query: PAR
Homolog: P17291

External resources

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

ZINC ZINC15 ZINC242575109 →
ZINC ZINC20 ZINC242575109 →
UniProt UniProt P17291 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC242575109”) →

Other binders for this protein

Quick navigation to other ligands bound to PA4267.

PDB 4

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

Ligand PDB entry

ChEMBL 3

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)