Ligand profile

ZINC18212796

Virtual-screening candidate from ZINC.

Bound to: KP13_02993 — Galactokinase

Via homolog UniProt P51570 Formula C₂₂H₂₆N₄O₂
Tanimoto 0.73
Mol. weight 378.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18212796
UniProt (similar protein)
P51570
Tanimoto
0.732
Target protein
KP13_02993

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.48 Da
LogP (Crippen) 4.55
H-bond donors 2
H-bond acceptors 6
TPSA 79.52 Ų
Rotatable bonds 1
Aromatic rings 2 / 5
Heavy atoms 28
Fraction sp³ C 0.50
Formula C₂₂H₂₆N₄O₂

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 79.5
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.5
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 79.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1
InChI 
InChI=1S/C22H26N4O2/c1-21(2)12-15-18(16(27)13-21)22(10-6-3-7-11-22)26-19(23-15)25-20-24-14-8-4-5-9-17(14)28-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,23,24,25,26)
InChIKey 
GFPQQSNHDLDFLL-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
CHEMBL1347128
Homolog
P51570

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_02993.

PDB 4

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

Ligand PDB entry

ChEMBL 10

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)