Binder profile

ZINC13736610

Virtual-screening candidate from ZINC.

Bound to: PA4267 — 30S ribosomal protein S7

Via homolog UniProt P17291 C23H27N2O8+

Tanimoto 0.75

Mol. weight 459.48 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC13736610
UniProt (similar protein): P17291
Tanimoto: 0.754
Target protein: PA4267

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.48 Da

LogP (Crippen) -0.07

H-bond donors 6

H-bond acceptors 8

TPSA 178.38 Å²

Rotatable bonds 2

Aromatic rings 1 / 4

Heavy atoms 33

Fraction sp³ C 0.43

Formula C23H27N2O8+

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 459.5
LogP ≤ 5 -0.07
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 178.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21

InChI

InChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,16,32-33H,8H2,1-4H3,(H4-,24,26,27,28,29,30,31)/p+1/t10-,11-,16-,22+,23-/m0/s1

InChIKey

JZXUOYAWEUAJQT-VKKJJJSGSA-O

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 ZINC13736610 →
ZINC ZINC20 ZINC13736610 →
UniProt UniProt P17291 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC13736610”) →

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)