Ligand profile

ZINC598590

Virtual-screening candidate from ZINC.

Bound to: KP13_31590 — Dihydrofolate reductase type 15

Via homolog UniProt P00382 Formula C₁₉H₂₃N₅O₂
Tanimoto 1.00
Mol. weight 353.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC598590
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 353.43 Da
LogP (Crippen) 2.82
H-bond donors 2
H-bond acceptors 7
TPSA 101.21 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.26
Formula C₁₉H₂₃N₅O₂

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 101.2
  • −1 ≤ LogP ≤ 5 2.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.4
  • LogP ≤ 5 2.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 101.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChI 
InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
InChIKey 
NMARPFMJVCXSAV-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL280378
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)