Ligand profile

CHEMBL5894696

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₆H₂₈N₈O₄
pchembl 8.72 ~1.9 nM
Mol. weight 516.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5894696
UniProt (similar protein)
P00813
pchembl
8.720 (~1.9 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 516.56 Da
LogP (Crippen) 2.51
H-bond donors 3
H-bond acceptors 11
TPSA 158.62 Ų
Rotatable bonds 6
Aromatic rings 5 / 6
Heavy atoms 38
Fraction sp³ C 0.35
Formula C₂₆H₂₈N₈O₄

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 158.6
  • −1 ≤ LogP ≤ 5 2.51
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 516.6
  • LogP ≤ 5 2.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 158.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@@H](O)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChI 
InChI=1S/C26H28N8O4/c1-26(18-6-3-4-7-19(18)37-2,24(36)29-15-9-11-16(35)12-10-15)34-23-17(14-28-34)22-30-21(20-8-5-13-38-20)32-33(22)25(27)31-23/h3-8,13-16,35H,9-12H2,1-2H3,(H2,27,31)(H,29,36)/t15-,16+,26?
InChIKey 
YRIDTPHUFLUDCO-OZTUBJAYSA-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
1217539
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)