Ligand profile

42S

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

Bound to: KP13_01361 — DNA-directed RNA polymerase subunit beta'

Via homolog PDB 4xsx UniProt A7ZUK2 Formula C₁₄H₁₁F₃N₂O
Mol. weight 280.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
42S
PDB
4xsx
UniProt (similar protein)
A7ZUK2
Target protein
KP13_01361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.25 Da
LogP (Crippen) 3.95
H-bond donors 2
H-bond acceptors 2
TPSA 44.62 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₁F₃N₂O

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 44.6
  • −1 ≤ LogP ≤ 5 3.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.2
  • LogP ≤ 5 3.95
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 44.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F
InChI 
InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)
InChIKey 
SFPWZRCGYUTPNJ-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
PF04565' 'PF04998' 'PF05000' 'PF10385

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_01361.

PDB 34

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

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)