Ligand profile

DKI

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

Bound to: P10721

Via homolog PDB 4qmp UniProt Q9Y6E0-2 Formula C₁₅H₁₃F₂N₇O₂S₂
Mol. weight 425.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DKI
PDB
4qmp
UniProt (similar protein)
Q9Y6E0-2
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.45 Da
LogP (Crippen) 1.77
H-bond donors 4
H-bond acceptors 8
TPSA 140.95 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₁₅H₁₃F₂N₇O₂S₂

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 140.9
  • −1 ≤ LogP ≤ 5 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 425.4
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 140.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
InChI 
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKey 
ARIOBGGRZJITQX-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
PDB
Binding sites
PF00069

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 232

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)