Ligand profile

CHEMBL5814876

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₆H₂₈N₈O₃
pchembl 8.64 ~2.3 nM
Mol. weight 500.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5814876
UniProt (similar protein)
P00813
pchembl
8.640 (~2.3 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 500.56 Da
LogP (Crippen) 2.89
H-bond donors 3
H-bond acceptors 10
TPSA 149.39 Ų
Rotatable bonds 5
Aromatic rings 5 / 6
Heavy atoms 37
Fraction sp³ C 0.35
Formula C₂₆H₂₈N₈O₃

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 149.4
  • −1 ≤ LogP ≤ 5 2.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 500.6
  • LogP ≤ 5 2.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@](C(=O)N[C@H]1CC[C@@](C)(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChI 
InChI=1S/C26H28N8O3/c1-25(36)12-10-17(11-13-25)29-23(35)26(2,16-7-4-3-5-8-16)34-22-18(15-28-34)21-30-20(19-9-6-14-37-19)32-33(21)24(27)31-22/h3-9,14-15,17,36H,10-13H2,1-2H3,(H2,27,31)(H,29,35)/t17-,25+,26-/m1/s1
InChIKey 
YFGYRHKXJYYONZ-CXAHNHKCSA-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
1217413
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)