Ligand profile

ZINC1598087

Virtual-screening candidate from ZINC.

Bound to: KP13_05529 — N-Acetyltransferase domain-containing protein

Via homolog UniProt A0A0M3KKU5 Formula C₁₂H₂₉N₃

Tanimoto 0.87

Mol. weight 215.38 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC1598087
UniProt (similar protein): A0A0M3KKU5
Tanimoto: 0.867
Target protein: KP13_05529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.38 Da

LogP (Crippen) 1.61

H-bond donors 3

H-bond acceptors 3

TPSA 64.07 Å²

Rotatable bonds 12

Aromatic rings 0 / 0

Heavy atoms 15

Fraction sp³ C 1.00

Formula C₁₂H₂₉N₃

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 64.1
−1 ≤ LogP ≤ 5 1.61

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 215.4
LogP ≤ 5 1.61
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 3

Veber's rules Fail

Rotatable bonds ≤ 10 12
TPSA ≤ 140 Å² 64.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NCCCCCCNCCCCCCN

InChI

InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

InChIKey

MRNZSTMRDWRNNR-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: SPD
Homolog: A0A0M3KKU5

External resources

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

ZINC ZINC15 ZINC1598087 →
ZINC ZINC20 ZINC1598087 →
UniProt UniProt A0A0M3KKU5 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC1598087”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05529.

PDB 8

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)