Ligand profile

CHEMBL6039461

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₁₉H₁₆N₈O₂
pchembl 8.66 ~2.2 nM
Mol. weight 388.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6039461
UniProt (similar protein)
P00813
pchembl
8.660 (~2.2 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.39 Da
LogP (Crippen) 1.65
H-bond donors 2
H-bond acceptors 9
TPSA 129.16 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₉H₁₆N₈O₂

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 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.4
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 129.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)[C@H](c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChI 
InChI=1S/C19H16N8O2/c1-21-18(28)14(11-6-3-2-4-7-11)26-17-12(10-22-26)16-23-15(13-8-5-9-29-13)25-27(16)19(20)24-17/h2-10,14H,1H3,(H2,20,24)(H,21,28)/t14-/m0/s1
InChIKey 
YPLCTRRGZGFGAI-AWEZNQCLSA-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
1217376
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)