Ligand profile

CHEMBL4203116

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P56658 Formula C₂₁H₂₆N₆O₂
pchembl 8.66 ~2.2 nM
Mol. weight 394.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4203116
UniProt (similar protein)
P56658
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 394.48 Da
LogP (Crippen) 2.20
H-bond donors 2
H-bond acceptors 7
TPSA 110.16 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.43
Formula C₂₁H₂₆N₆O₂

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 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.5
  • LogP ≤ 5 2.20
  • 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)N2CCCC2)c1)n1cnc2c(N)ncnc21
InChI 
InChI=1S/C21H26N6O2/c1-14(28)17(27-13-25-18-19(22)23-12-24-20(18)27)8-7-15-5-4-6-16(11-15)21(29)26-9-2-3-10-26/h4-6,11-14,17,28H,2-3,7-10H2,1H3,(H2,22,23,24)/t14-,17+/m0/s1
InChIKey 
ZNDHUKHURFHEER-WMLDXEAASA-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)