Ligand profile

ZINC36359819

Virtual-screening candidate from ZINC.

Bound to: KP13_00039 — Putative permease

Via homolog UniProt G5EB00 Formula C₂₁H₂₀N₆O₂
Tanimoto 0.50
Mol. weight 388.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36359819
UniProt (similar protein)
G5EB00
Tanimoto
0.500
Target protein
KP13_00039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.43 Da
LogP (Crippen) 3.79
H-bond donors 2
H-bond acceptors 8
TPSA 94.08 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.14
Formula C₂₁H₂₀N₆O₂

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 94.1
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.4
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 94.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Nc2nc(NCc3ccccc3)c3nccnc3n2)c(OC)c1
InChI 
InChI=1S/C21H20N6O2/c1-28-15-8-9-16(17(12-15)29-2)25-21-26-19-18(22-10-11-23-19)20(27-21)24-13-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H2,23,24,25,26,27)
InChIKey 
QZMGWCMBOPXFDU-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
CHEMBL4177224
Homolog
G5EB00

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_00039.

ChEMBL 4

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)