Ligand profile

ZINC107287805

Virtual-screening candidate from ZINC.

Bound to: KP13_01394 — Protein pemK

Via homolog UniProt P0AE70 Formula C₂₂H₁₃F₃N₄O₃
Tanimoto 0.63
Mol. weight 438.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC107287805
UniProt (similar protein)
P0AE70
Tanimoto
0.635
Target protein
KP13_01394

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.37 Da
LogP (Crippen) 2.95
H-bond donors 1
H-bond acceptors 6
TPSA 91.73 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.14
Formula C₂₂H₁₃F₃N₄O₃

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 91.7
  • −1 ≤ LogP ≤ 5 2.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.4
  • LogP ≤ 5 2.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C1=NN[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12)c1ccc2ccccc2n1
InChI 
InChI=1S/C22H13F3N4O3/c23-22(24,25)12-6-2-4-8-15(12)29-20(31)16-17(27-28-18(16)21(29)32)19(30)14-10-9-11-5-1-3-7-13(11)26-14/h1-10,16,18,28H/t16-,18+/m0/s1
InChIKey 
RIJCPJYQLUYCDK-FUHWJXTLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1324227
Homolog
P0AE70

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_01394.

PDB 2

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

Ligand PDB entry

ChEMBL 1

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)