Ligand profile

ZINC1644076

Virtual-screening candidate from ZINC.

Bound to: KP13_05028 — NAD(P) transhydrogenase subunit beta

Via homolog UniProt W5PFI3 Formula C₁₄H₃₀O

Tanimoto 0.62

Mol. weight 214.39 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1644076
UniProt (similar protein): W5PFI3
Tanimoto: 0.615
Target protein: KP13_05028

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.39 Da

LogP (Crippen) 4.68

H-bond donors 1

H-bond acceptors 1

TPSA 20.23 Å²

Rotatable bonds 12

Aromatic rings 0 / 0

Heavy atoms 15

Fraction sp³ C 1.00

Formula C₁₄H₃₀O

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 20.2
−1 ≤ LogP ≤ 5 4.68

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 214.4
LogP ≤ 5 4.68
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 1

Veber's rules Fail

Rotatable bonds ≤ 10 12
TPSA ≤ 140 Å² 20.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCCCCCO

InChI

InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

InChIKey

HLZKNKRTKFSKGZ-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: D12
Homolog: W5PFI3

External resources

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

ZINC ZINC15 ZINC1644076 →
ZINC ZINC20 ZINC1644076 →
UniProt UniProt W5PFI3 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1644076”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05028.

PDB 4

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)