Binder profile

ZINC44405718

Virtual-screening candidate from ZINC.

Bound to: PA1303 — signal peptidase

Via homolog UniProt R9TES9 C17H37NO7P+

Tanimoto 0.57

Mol. weight 398.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC44405718
UniProt (similar protein): R9TES9
Tanimoto: 0.566
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.46 Da

LogP (Crippen) 2.48

H-bond donors 2

H-bond acceptors 6

TPSA 102.29 Å²

Rotatable bonds 16

Aromatic rings 0 / 0

Heavy atoms 26

Fraction sp³ C 0.94

Formula C17H37NO7P+

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 0 violations

MW ≤ 500 Da 398.5
LogP ≤ 5 2.48
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Fail

Rotatable bonds ≤ 10 16
TPSA ≤ 140 Å² 102.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C17H36NO7P/c1-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18(2,3)4/h16,19H,5-15H2,1-4H3/p+1/t16-/m1/s1

InChIKey

VKTRCGYRHHVHRW-MRXNPFEDSA-O

Provenance

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

Method: LigQ nearest_k
Query: PTY
Homolog: R9TES9

External resources

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

ZINC ZINC15 ZINC44405718 →
ZINC ZINC20 ZINC44405718 →
UniProt UniProt R9TES9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC44405718”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1303.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 28

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)