Ligand profile

ZINC647844791

Virtual-screening candidate from ZINC.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11169 Formula C₂₂H₂₂N₆O
Tanimoto 1.00
Mol. weight 386.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC647844791
UniProt (similar protein)
P11169
Tanimoto
1.000
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.46 Da
LogP (Crippen) 3.15
H-bond donors 0
H-bond acceptors 7
TPSA 59.31 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 29
Fraction sp³ C 0.23
Formula C₂₂H₂₂N₆O

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 59.3
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.5
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1
InChI 
InChI=1S/C22H22N6O/c1-29-19-10-6-5-9-18(19)26-11-13-27(14-12-26)21-20-22(24-15-23-21)28(16-25-20)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3
InChIKey 
YAJBHJCFOICLGO-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
CHEMBL3780785
Homolog
P11169

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_15122.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)