Ligand profile

ZINC83254091

Virtual-screening candidate from ZINC.

Bound to: KP13_00940 — Inner membrane protein

Via homolog UniProt P40709 Formula C₁₅H₂₈O₇

Tanimoto 0.58

Mol. weight 320.38 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC83254091
UniProt (similar protein): P40709
Tanimoto: 0.579
Target protein: KP13_00940

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.38 Da

LogP (Crippen) -0.29

H-bond donors 1

H-bond acceptors 7

TPSA 75.61 Å²

Rotatable bonds 18

Aromatic rings 0 / 0

Heavy atoms 22

Fraction sp³ C 0.87

Formula C₁₅H₂₈O₇

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 75.6
−1 ≤ LogP ≤ 5 -0.29

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 320.4
LogP ≤ 5 -0.29
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Fail

Rotatable bonds ≤ 10 18
TPSA ≤ 140 Å² 75.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C#CCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C15H28O7/c1-2-4-17-6-8-19-10-12-21-14-15-22-13-11-20-9-7-18-5-3-16/h1,16H,3-15H2

InChIKey

USWWECGLRVWCRJ-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: P6G
Homolog: P40709

External resources

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

ZINC ZINC15 ZINC83254091 →
ZINC ZINC20 ZINC83254091 →
UniProt UniProt P40709 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC83254091”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00940.

PDB 2

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)