Ligand profile

ZINC8618458

Virtual-screening candidate from ZINC.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11166 Formula C₁₂H₁₀N₄O₂
Tanimoto 1.00
Mol. weight 242.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8618458
UniProt (similar protein)
P11166
Tanimoto
1.000
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.24 Da
LogP (Crippen) 0.73
H-bond donors 3
H-bond acceptors 4
TPSA 94.66 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₂H₁₀N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 94.7
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.2
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 94.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cnc2nc([C@H](O)c3ccccc3)[nH]c12
InChI 
InChI=1S/C12H10N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-6,9,17H,(H2,13,14,15,16,18)/t9-/m1/s1
InChIKey 
IEXFYTIDIVBVEO-SECBINFHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL4064730
Homolog
P11166

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)