Ligand profile

CHEMBL5956235

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₅H₂₀N₈O₂
pchembl 8.85 ~1.4 nM
Mol. weight 464.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5956235
UniProt (similar protein)
P00813
pchembl
8.850 (~1.4 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.49 Da
LogP (Crippen) 3.22
H-bond donors 2
H-bond acceptors 9
TPSA 129.16 Ų
Rotatable bonds 6
Aromatic rings 6 / 6
Heavy atoms 35
Fraction sp³ C 0.08
Formula C₂₅H₂₀N₈O₂

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 3.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 464.5
  • LogP ≤ 5 3.22
  • 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)NCc2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChI 
InChI=1S/C25H20N8O2/c26-25-30-23-18(22-29-21(31-33(22)25)19-12-7-13-35-19)15-28-32(23)20(17-10-5-2-6-11-17)24(34)27-14-16-8-3-1-4-9-16/h1-13,15,20H,14H2,(H2,26,30)(H,27,34)
InChIKey 
HHAPSKPCJCLLPK-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
1217369
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)