Ligand profile

ZINC19796082

Virtual-screening candidate from ZINC.

Bound to: KP13_00842 — Inositol-1-monophosphatase

Via homolog UniProt P97697 Formula C₁₇H₂₂N₄O
Tanimoto 1.00
Mol. weight 298.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19796082
UniProt (similar protein)
P97697
Tanimoto
1.000
Target protein
KP13_00842

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.39 Da
LogP (Crippen) 2.20
H-bond donors 1
H-bond acceptors 5
TPSA 50.28 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.41
Formula C₁₇H₂₂N₄O

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 50.3
  • −1 ≤ LogP ≤ 5 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.4
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 50.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChI 
InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
InChIKey 
LDMWSLGGVTVJPG-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
CHEMBL278819
Homolog
P97697

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_00842.

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)