Ligand profile

CHEMBL604966

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₁₂H₁₇N₃O₅
pchembl 11.00 ~0.0 nM
Mol. weight 283.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL604966
UniProt (similar protein)
P00813
pchembl
11.000 (~0.0 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.28 Da
LogP (Crippen) -0.98
H-bond donors 4
H-bond acceptors 8
TPSA 120.33 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 20
Fraction sp³ C 0.67
Formula C₁₂H₁₇N₃O₅

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 120.3
  • −1 ≤ LogP ≤ 5 -0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.3
  • LogP ≤ 5 -0.98
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 120.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C12H17N3O5/c16-4-7-9(18)10(19)12(20-7)15-5-14-8-6(17)2-1-3-13-11(8)15/h3,5-7,9-10,12,16-19H,1-2,4H2/t6-,7+,9+,10+,12?/m1/s1
InChIKey 
QZSADUODEOMMSN-RTTOTBAPSA-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)