Ligand profile

817

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog PDB 2ano UniProt P0ABQ4 Formula C₁₀H₁₁F₃N₄S
Mol. weight 276.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
817
PDB
2ano
UniProt (similar protein)
P0ABQ4
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.29 Da
LogP (Crippen) 2.36
H-bond donors 4
H-bond acceptors 3
TPSA 85.75 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.20
Formula C₁₀H₁₁F₃N₄S

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 85.8
  • −1 ≤ LogP ≤ 5 2.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.3
  • LogP ≤ 5 2.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 85.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F
InChI 
InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKey 
DWJNPCRXBNWCJC-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00186

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 33

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)