Ligand profile

ZINC95831576

Virtual-screening candidate from ZINC.

Bound to: KP13_05375 — Ferric enterobactin receptor

Via homolog UniProt D0C8V9 Formula C₁₄H₃₀O₂

Tanimoto 0.77

Mol. weight 230.39 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC95831576
UniProt (similar protein): D0C8V9
Tanimoto: 0.773
Target protein: KP13_05375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.39 Da

LogP (Crippen) 3.92

H-bond donors 1

H-bond acceptors 2

TPSA 29.46 Å²

Rotatable bonds 13

Aromatic rings 0 / 0

Heavy atoms 16

Fraction sp³ C 1.00

Formula C₁₄H₃₀O₂

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 29.5
−1 ≤ LogP ≤ 5 3.92

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 230.4
LogP ≤ 5 3.92
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 2

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 29.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCOCCCCO

InChI

InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h15H,2-14H2,1H3

InChIKey

XFAINZYOLTZQEX-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: C8E
Homolog: D0C8V9

External resources

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

ZINC ZINC15 ZINC95831576 →
ZINC ZINC20 ZINC95831576 →
UniProt UniProt D0C8V9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC95831576”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05375.

PDB 13

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)