Ligand profile

K8S

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

Bound to: KP13_03933 — Pirin-like protein

Via homolog PDB 6n0j UniProt O00625 Formula C₂₃H₁₉ClF₂N₂O₃
Mol. weight 444.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K8S
PDB
6n0j
UniProt (similar protein)
O00625
Target protein
KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.87 Da
LogP (Crippen) 5.34
H-bond donors 1
H-bond acceptors 3
TPSA 62.55 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.22
Formula C₂₃H₁₉ClF₂N₂O₃

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 62.6
  • −1 ≤ LogP ≤ 5 5.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 444.9
  • LogP ≤ 5 5.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 62.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco4
InChI 
InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)/t17-/m0/s1
InChIKey 
PMTPYUTZAJWGPE-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02678' 'PF05726

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_03933.

PDB 4

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

Ligand PDB entry

ChEMBL 10

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)