Ligand profile

CHEMBL4211702

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P56658 Formula C₁₆H₂₁N₅OS
pchembl 8.68 ~2.1 nM
Mol. weight 331.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4211702
UniProt (similar protein)
P56658
pchembl
8.680 (~2.1 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 331.45 Da
LogP (Crippen) 2.59
H-bond donors 2
H-bond acceptors 7
TPSA 89.85 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.44
Formula C₁₆H₂₁N₅OS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 89.8
  • −1 ≤ LogP ≤ 5 2.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.4
  • LogP ≤ 5 2.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1
InChI 
InChI=1S/C16H21N5OS/c1-3-11-4-5-12(23-11)6-7-13(10(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h4-5,8-10,13,22H,3,6-7H2,1-2H3,(H2,17,18,19)/t10-,13+/m0/s1
InChIKey 
CZAJKNGMKBXAJT-GXFFZTMASA-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)