Ligand profile

CHEMBL4209345

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P56658 Formula C₁₉H₂₀N₆OS
pchembl 8.59 ~2.6 nM
Mol. weight 380.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4209345
UniProt (similar protein)
P56658
pchembl
8.590 (~2.6 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.48 Da
LogP (Crippen) 3.09
H-bond donors 2
H-bond acceptors 8
TPSA 102.74 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.26
Formula C₁₉H₂₀N₆OS

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 102.7
  • −1 ≤ LogP ≤ 5 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.5
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 102.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)ncnc21
InChI 
InChI=1S/C19H20N6OS/c1-12(26)15(25-11-24-16-17(20)22-10-23-18(16)25)6-5-13-3-2-4-14(9-13)19-21-7-8-27-19/h2-4,7-12,15,26H,5-6H2,1H3,(H2,20,22,23)/t12-,15+/m0/s1
InChIKey 
LXNVXZLABICFRT-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)