Ligand profile

ZINC28019236

Virtual-screening candidate from ZINC.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt Q8Z9J9 Formula C₁₆H₂₃N₅O₃
Tanimoto 0.80
Mol. weight 333.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28019236
UniProt (similar protein)
Q8Z9J9
Tanimoto
0.795
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.39 Da
LogP (Crippen) 0.98
H-bond donors 3
H-bond acceptors 8
TPSA 131.53 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.38
Formula C₁₆H₂₃N₅O₃

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 131.5
  • −1 ≤ LogP ≤ 5 0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.4
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 131.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN
InChI 
InChI=1S/C16H23N5O3/c1-22-12-7-10(6-11-9-20-16(19)21-15(11)18)8-13(23-2)14(12)24-5-3-4-17/h7-9H,3-6,17H2,1-2H3,(H4,18,19,20,21)
InChIKey 
CTXNPYSCDAXUNX-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL32039
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)