Ligand profile

CHEMBL6059148

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₈H₂₅N₉O₃
pchembl 9.05 ~0.9 nM
Mol. weight 535.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6059148
UniProt (similar protein)
P00813
pchembl
9.050 (~0.9 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 535.57 Da
LogP (Crippen) 2.99
H-bond donors 3
H-bond acceptors 11
TPSA 162.28 Ų
Rotatable bonds 7
Aromatic rings 6 / 7
Heavy atoms 40
Fraction sp³ C 0.21
Formula C₂₈H₂₅N₉O₃

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 162.3
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 535.6
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 162.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(cnn2C(C(=O)NCc2cccc(C3(O)CCC3)n2)c2ccccc2)c2nc(-c3ccco3)nn12
InChI 
InChI=1S/C28H25N9O3/c29-27-34-25-19(24-33-23(35-37(24)27)20-10-5-14-40-20)16-31-36(25)22(17-7-2-1-3-8-17)26(38)30-15-18-9-4-11-21(32-18)28(39)12-6-13-28/h1-5,7-11,14,16,22,39H,6,12-13,15H2,(H2,29,34)(H,30,38)
InChIKey 
QPSGBDKBAFAKHP-UHFFFAOYSA-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
Activity
1217392
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)