Binder profile

ZINC77301567

Virtual-screening candidate from ZINC.

Bound to: PA4267 — 30S ribosomal protein S7

Via homolog UniProt P17291 C18H37N5O10

Tanimoto 0.74

Mol. weight 483.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC77301567
UniProt (similar protein): P17291
Tanimoto: 0.739
Target protein: PA4267

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.52 Da

LogP (Crippen) -7.33

H-bond donors 11

H-bond acceptors 15

TPSA 288.40 Å²

Rotatable bonds 6

Aromatic rings 0 / 3

Heavy atoms 33

Fraction sp³ C 1.00

Formula C18H37N5O10

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 483.5
LogP ≤ 5 -7.33
H-bond donors ≤ 5 11
H-bond acceptors ≤ 10 15

Veber's rules Fail

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 288.4

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

InChI

InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1

InChIKey

SKKLOUVUUNMCJE-BNWSHAKYSA-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 ZINC77301567 →
ZINC ZINC20 ZINC77301567 →
UniProt UniProt P17291 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC77301567”) →

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)