Ligand profile

CHEMBL322906

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P56658 Formula C₁₅H₂₃FN₄O
pchembl 8.33 ~4.7 nM
Mol. weight 294.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL322906
UniProt (similar protein)
P56658
pchembl
8.330 (~4.7 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.37 Da
LogP (Crippen) 2.86
H-bond donors 2
H-bond acceptors 5
TPSA 76.96 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.60
Formula C₁₅H₂₃FN₄O

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 77.0
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.4
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 77.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc21
InChI 
InChI=1S/C15H23FN4O/c1-2-3-4-5-6-11(13(21)9-16)20-10-19-14-12(20)7-8-18-15(14)17/h7-8,10-11,13,21H,2-6,9H2,1H3,(H2,17,18)/t11-,13+/m1/s1
InChIKey 
TULJLYBRHAOBQC-YPMHNXCESA-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
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)