Ligand profile

ZINC13760474

Virtual-screening candidate from ZINC.

Bound to: KP13_31590 — Dihydrofolate reductase type 15

Via homolog UniProt P00382 Formula C₁₃H₁₆N₄O₃
Tanimoto 0.77
Mol. weight 276.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13760474
UniProt (similar protein)
P00382
Tanimoto
0.769
Target protein
KP13_31590

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.30 Da
LogP (Crippen) 0.95
H-bond donors 3
H-bond acceptors 7
TPSA 116.51 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.23
Formula C₁₃H₁₆N₄O₃

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 116.5
  • −1 ≤ LogP ≤ 5 0.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.3
  • LogP ≤ 5 0.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 116.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChI 
InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChIKey 
HPOCGNHBIFZCAN-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
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)