Ligand profile

ZINC17016310

Virtual-screening candidate from ZINC.

Bound to: KP13_02993 — Galactokinase

Via homolog UniProt P51570 Formula C₂₄H₂₄N₄O₃
Tanimoto 0.79
Mol. weight 416.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17016310
UniProt (similar protein)
P51570
Tanimoto
0.788
Target protein
KP13_02993

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.48 Da
LogP (Crippen) 4.59
H-bond donors 2
H-bond acceptors 7
TPSA 88.75 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.29
Formula C₂₄H₂₄N₄O₃

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 88.8
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.5
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 88.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)c1
InChI 
InChI=1S/C24H24N4O3/c1-24(2)12-17-20(18(29)13-24)21(14-7-6-8-15(11-14)30-3)27-22(25-17)28-23-26-16-9-4-5-10-19(16)31-23/h4-11,21H,12-13H2,1-3H3,(H2,25,26,27,28)/t21-/m0/s1
InChIKey 
NBZPPJQYGIWMNQ-NRFANRHFSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1704390
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)