Ligand profile

CHEMBL5996832

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₅H₂₆N₈O₂
pchembl 8.39 ~4.1 nM
Mol. weight 470.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5996832
UniProt (similar protein)
P00813
pchembl
8.390 (~4.1 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.54 Da
LogP (Crippen) 3.53
H-bond donors 2
H-bond acceptors 9
TPSA 129.16 Ų
Rotatable bonds 5
Aromatic rings 5 / 6
Heavy atoms 35
Fraction sp³ C 0.32
Formula C₂₅H₂₆N₈O₂

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 3.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.5
  • LogP ≤ 5 3.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 129.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C(=O)NC1CCCCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChI 
InChI=1S/C25H26N8O2/c1-25(16-9-4-2-5-10-16,23(34)28-17-11-6-3-7-12-17)33-22-18(15-27-33)21-29-20(19-13-8-14-35-19)31-32(21)24(26)30-22/h2,4-5,8-10,13-15,17H,3,6-7,11-12H2,1H3,(H2,26,30)(H,28,34)
InChIKey 
QQAUQAWRDINYAJ-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
1217423
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)