Ligand profile

CHEMBL6004227

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₆H₁₉F₃N₈O₂
pchembl 8.89 ~1.3 nM
Mol. weight 532.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6004227
UniProt (similar protein)
P00813
pchembl
8.890 (~1.3 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 532.49 Da
LogP (Crippen) 4.24
H-bond donors 2
H-bond acceptors 9
TPSA 129.16 Ų
Rotatable bonds 6
Aromatic rings 6 / 6
Heavy atoms 39
Fraction sp³ C 0.12
Formula C₂₆H₁₉F₃N₈O₂

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 129.2
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 532.5
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 129.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(cnn2C(C(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChI 
InChI=1S/C26H19F3N8O2/c27-26(28,29)17-10-8-15(9-11-17)13-31-24(38)20(16-5-2-1-3-6-16)36-23-18(14-32-36)22-33-21(19-7-4-12-39-19)35-37(22)25(30)34-23/h1-12,14,20H,13H2,(H2,30,34)(H,31,38)
InChIKey 
BFNFLIKNNIIMSY-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
1217405
Binding sites
PF00962

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_04428.

PDB 12

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

Ligand PDB entry

ChEMBL 99

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)