Ligand profile

ZINC28006201

Virtual-screening candidate from ZINC.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt Q8Z9J9 Formula C₁₅H₂₀N₄O₃
Tanimoto 0.82
Mol. weight 304.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28006201
UniProt (similar protein)
Q8Z9J9
Tanimoto
0.821
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.35 Da
LogP (Crippen) 1.65
H-bond donors 2
H-bond acceptors 7
TPSA 105.51 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.33
Formula C₁₅H₂₀N₄O₃

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 105.5
  • −1 ≤ LogP ≤ 5 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 105.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChI 
InChI=1S/C15H20N4O3/c1-4-22-13-11(20-2)6-9(7-12(13)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
InChIKey 
XWUQANDETYXOIU-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
TOP
Homolog
Q8Z9J9

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_01960.

PDB 34

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)