Binder profile

ZINC1501016364

Virtual-screening candidate from ZINC.

Bound to: PA1303 — signal peptidase

Via homolog UniProt R9TES9 C22H44NO7P

Tanimoto 0.65

Mol. weight 465.57 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1501016364
UniProt (similar protein): R9TES9
Tanimoto: 0.654
Target protein: PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.57 Da

LogP (Crippen) 4.63

H-bond donors 3

H-bond acceptors 7

TPSA 128.31 Å²

Rotatable bonds 22

Aromatic rings 0 / 0

Heavy atoms 31

Fraction sp³ C 0.86

Formula C22H44NO7P

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 465.6
LogP ≤ 5 4.63
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 7

Veber's rules Fail

Rotatable bonds ≤ 10 22
TPSA ≤ 140 Å² 128.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN

InChI

InChI=1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h7-8,21,24H,2-6,9-20,23H2,1H3,(H,26,27)/b8-7-/t21-/m1/s1

InChIKey

RVPLNCFWJATBMI-GIWCCYDRSA-N

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 ZINC1501016364 →
ZINC ZINC20 ZINC1501016364 →
UniProt UniProt R9TES9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1501016364”) →

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)