Ligand profile

ZINC1600251

Virtual-screening candidate from ZINC.

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog UniProt A0A0M3PNA2 Formula C₁₃H₂₀O₂

Tanimoto 0.59

Mol. weight 208.30 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1600251
UniProt (similar protein): A0A0M3PNA2
Tanimoto: 0.595
Target protein: KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.30 Da

LogP (Crippen) 2.75

H-bond donors 1

H-bond acceptors 2

TPSA 29.46 Å²

Rotatable bonds 5

Aromatic rings 1 / 1

Heavy atoms 15

Fraction sp³ C 0.54

Formula C₁₃H₂₀O₂

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 2.75

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 208.3
LogP ≤ 5 2.75
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 29.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCC(C)(C)c1ccc(OCCO)cc1

InChI

InChI=1S/C13H20O2/c1-4-13(2,3)11-5-7-12(8-6-11)15-10-9-14/h5-8,14H,4,9-10H2,1-3H3

InChIKey

BXXDXUTVAFRBKC-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: EGC
Homolog: A0A0M3PNA2

External resources

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

ZINC ZINC15 ZINC1600251 →
ZINC ZINC20 ZINC1600251 →
UniProt UniProt A0A0M3PNA2 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1600251”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00681.

PDB 9

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)