Ligand profile

CHEMBL4216791

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P56658 Formula C₁₈H₂₂N₆O₂
pchembl 8.57 ~2.7 nM
Mol. weight 354.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4216791
UniProt (similar protein)
P56658
pchembl
8.570 (~2.7 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.41 Da
LogP (Crippen) 1.32
H-bond donors 3
H-bond acceptors 7
TPSA 118.95 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.33
Formula C₁₈H₂₂N₆O₂

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 119.0
  • −1 ≤ LogP ≤ 5 1.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 1.32
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 119.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChI 
InChI=1S/C18H22N6O2/c1-11(25)14(24-10-23-15-16(19)21-9-22-17(15)24)7-6-12-4-3-5-13(8-12)18(26)20-2/h3-5,8-11,14,25H,6-7H2,1-2H3,(H,20,26)(H2,19,21,22)/t11-,14+/m0/s1
InChIKey 
NBEWVASINGXFAS-SMDDNHRTSA-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
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)