Ligand profile

ZINC5425469

Virtual-screening candidate from ZINC.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt Q8Z9J9 Formula C₁₁H₁₂N₄
Tanimoto 0.81
Mol. weight 200.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5425469
UniProt (similar protein)
Q8Z9J9
Tanimoto
0.812
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.25 Da
LogP (Crippen) 1.23
H-bond donors 2
H-bond acceptors 4
TPSA 77.82 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.09
Formula C₁₁H₁₂N₄

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 77.8
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc(Cc2ccccc2)c(N)n1
InChI 
InChI=1S/C11H12N4/c12-10-9(7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,12,13,14,15)
InChIKey 
XHPZVBGIPQQTQW-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL56101
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)