Binder profile

ZINC71769624

Virtual-screening candidate from ZINC.

Bound to: PA4267 — 30S ribosomal protein S7

Via homolog UniProt P17291 C20H19NO9

Tanimoto 0.79

Mol. weight 417.37 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC71769624
UniProt (similar protein): P17291
Tanimoto: 0.793
Target protein: PA4267

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 417.37 Da

LogP (Crippen) -0.78

H-bond donors 7

H-bond acceptors 9

TPSA 198.61 Å²

Rotatable bonds 1

Aromatic rings 1 / 4

Heavy atoms 30

Fraction sp³ C 0.35

Formula C20H19NO9

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 417.4
LogP ≤ 5 -0.78
H-bond donors ≤ 5 7
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 198.6

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](O)[C@@H]3C[C@H]21

InChI

InChI=1S/C20H19NO9/c1-19(29)6-3-2-4-9(22)10(6)14(24)11-7(19)5-8-13(23)15(25)12(18(21)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,22-23,25-26,29-30H,5H2,1H3,(H2,21,28)/t7-,8+,13+,19-,20+/m1/s1

InChIKey

LPSSWZRUPPZJDA-FLTAXIKTSA-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 ZINC71769624 →
ZINC ZINC20 ZINC71769624 →
UniProt UniProt P17291 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC71769624”) →

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)