Ligand profile

ZINC5115792

Virtual-screening candidate from ZINC.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt Q8Z9J9 Formula C₁₂H₁₄N₄O
Tanimoto 1.00
Mol. weight 230.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5115792
UniProt (similar protein)
Q8Z9J9
Tanimoto
1.000
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.27 Da
LogP (Crippen) 1.24
H-bond donors 2
H-bond acceptors 5
TPSA 87.05 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₄N₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 87.0
  • −1 ≤ LogP ≤ 5 1.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.3
  • LogP ≤ 5 1.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(Cc2cnc(N)nc2N)c1
InChI 
InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
InChIKey 
VJSZGADWCZOKOK-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL18967
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)