Ligand profile

ZINC1310350

Virtual-screening candidate from ZINC.

Bound to: KP13_00835 — D-xylose-proton symporter

Via homolog UniProt P11169 Formula C₂₁H₁₉FN₆
Tanimoto 1.00
Mol. weight 374.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1310350
UniProt (similar protein)
P11169
Tanimoto
1.000
Target protein
KP13_00835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.42 Da
LogP (Crippen) 3.28
H-bond donors 0
H-bond acceptors 6
TPSA 50.08 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 28
Fraction sp³ C 0.19
Formula C₂₁H₁₉FN₆

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 50.1
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.4
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 50.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChI 
InChI=1S/C21H19FN6/c22-18-8-4-5-9-19(18)26-10-12-27(13-11-26)20-17-14-25-28(21(17)24-15-23-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2
InChIKey 
AHOIVVKRHCTFHO-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
CHEMBL3780459
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_00835.

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)