Ligand profile

CHEMBL5879972

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₆H₂₀F₃N₉O₂
pchembl 8.96 ~1.1 nM
Mol. weight 547.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5879972
UniProt (similar protein)
P00813
pchembl
8.960 (~1.1 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 547.50 Da
LogP (Crippen) 3.81
H-bond donors 2
H-bond acceptors 10
TPSA 142.05 Ų
Rotatable bonds 6
Aromatic rings 6 / 6
Heavy atoms 40
Fraction sp³ C 0.15
Formula C₂₆H₂₀F₃N₉O₂

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 142.1
  • −1 ≤ LogP ≤ 5 3.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 547.5
  • LogP ≤ 5 3.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 142.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChI 
InChI=1S/C26H20F3N9O2/c1-25(15-7-3-2-4-8-15,23(39)32-14-18-17(26(27,28)29)9-5-11-31-18)38-22-16(13-33-38)21-34-20(19-10-6-12-40-19)36-37(21)24(30)35-22/h2-13H,14H2,1H3,(H2,30,35)(H,32,39)/t25-/m1/s1
InChIKey 
JWMQTQOCJWGTAE-RUZDIDTESA-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
1217541
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)