Ligand profile

ZINC1598087

Virtual-screening candidate from ZINC.

Bound to: KP13_32218 — Transcription termination factor rho

Via homolog UniProt P0AG30 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)
P0AG30
Tanimoto
0.867
Target protein
KP13_32218

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 Ų
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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 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 Ų 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 sequence
Query
SPD
Homolog
P0AG30

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32218.

PDB 11

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)