Ligand profile

ZINC13726673

Virtual-screening candidate from ZINC.

Bound to: KP13_31590 — Dihydrofolate reductase type 15

Via homolog UniProt P00382 Formula C₁₁H₁₁N₅O₂
Tanimoto 1.00
Mol. weight 245.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13726673
UniProt (similar protein)
P00382
Tanimoto
1.000
Target protein
KP13_31590

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.24 Da
LogP (Crippen) 1.14
H-bond donors 2
H-bond acceptors 6
TPSA 120.96 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.09
Formula C₁₁H₁₁N₅O₂

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 121.0
  • −1 ≤ LogP ≤ 5 1.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.2
  • LogP ≤ 5 1.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 121.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChI 
InChI=1S/C11H11N5O2/c12-10-8(6-14-11(13)15-10)5-7-1-3-9(4-2-7)16(17)18/h1-4,6H,5H2,(H4,12,13,14,15)
InChIKey 
AIZLSGCCJQCUJL-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL19414
Homolog
P00382

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_31590.

PDB 24

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)