Binder profile

ZINC2382315467

Virtual-screening candidate from ZINC.

Bound to: PA4267 — 30S ribosomal protein S7

Via homolog UniProt P17291 C21H22N2O8

Tanimoto 0.70

Mol. weight 430.41 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC2382315467
UniProt (similar protein): P17291
Tanimoto: 0.698
Target protein: PA4267

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.41 Da

LogP (Crippen) -0.39

H-bond donors 6

H-bond acceptors 9

TPSA 181.62 Å²

Rotatable bonds 2

Aromatic rings 1 / 4

Heavy atoms 31

Fraction sp³ C 0.38

Formula C21H22N2O8

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 -0.39
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 181.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12

InChI

InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21+/m0/s1

InChIKey

JCSGAUKCDAVARS-ASYXJBQNSA-N

Provenance

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

Method: LigQ nearest_k
Query: TAC
Homolog: P17291

External resources

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

ZINC ZINC15 ZINC2382315467 →
ZINC ZINC20 ZINC2382315467 →
UniProt UniProt P17291 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC2382315467”) →

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)