Binder profile

ZINC34800280

Virtual-screening candidate from ZINC.

Bound to: PA4267 — 30S ribosomal protein S7

Via homolog UniProt P17291 C22H23ClN2O8

Tanimoto 0.76

Mol. weight 478.89 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC34800280
UniProt (similar protein): P17291
Tanimoto: 0.762
Target protein: PA4267

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.89 Da

LogP (Crippen) 0.44

H-bond donors 6

H-bond acceptors 9

TPSA 181.62 Å²

Rotatable bonds 2

Aromatic rings 1 / 4

Heavy atoms 33

Fraction sp³ C 0.41

Formula C22H23ClN2O8

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 478.9
LogP ≤ 5 0.44
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)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12

InChI

InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21+,22-/m0/s1

InChIKey

CYDMQBQPVICBEU-CJFIEQAXSA-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 ZINC34800280 →
ZINC ZINC20 ZINC34800280 →
UniProt UniProt P17291 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC34800280”) →

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)