Ligand profile

CHEMBL4216271

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P56658 Formula C₁₉H₂₄N₆O₂
pchembl 8.74 ~1.8 nM
Mol. weight 368.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4216271
UniProt (similar protein)
P56658
pchembl
8.740 (~1.8 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.44 Da
LogP (Crippen) 1.66
H-bond donors 2
H-bond acceptors 7
TPSA 110.16 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.37
Formula C₁₉H₂₄N₆O₂

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 110.2
  • −1 ≤ LogP ≤ 5 1.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.4
  • LogP ≤ 5 1.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 110.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](O)[C@@H](CCc1cccc(C(=O)N(C)C)c1)n1cnc2c(N)ncnc21
InChI 
InChI=1S/C19H24N6O2/c1-12(26)15(25-11-23-16-17(20)21-10-22-18(16)25)8-7-13-5-4-6-14(9-13)19(27)24(2)3/h4-6,9-12,15,26H,7-8H2,1-3H3,(H2,20,21,22)/t12-,15+/m0/s1
InChIKey 
DLABVYPYIAFREN-SWLSCSKDSA-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)