Ligand profile

ZINC12761675

Virtual-screening candidate from ZINC.

Bound to: KP13_02993 — Galactokinase

Via homolog UniProt P51570 Formula C₂₂H₂₂N₄O₄
Tanimoto 0.79
Mol. weight 406.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12761675
UniProt (similar protein)
P51570
Tanimoto
0.786
Target protein
KP13_02993

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 406.44 Da
LogP (Crippen) 4.99
H-bond donors 4
H-bond acceptors 4
TPSA 100.72 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.09
Formula C₂₂H₂₂N₄O₄

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 100.7
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 406.4
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 100.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)cc1
InChI 
InChI=1S/C22H22N4O4/c1-29-19-11-7-17(8-12-19)25-21(27)23-15-3-5-16(6-4-15)24-22(28)26-18-9-13-20(30-2)14-10-18/h3-14H,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKey 
UODHBIHVLUNKLQ-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
JHJ
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)