Ligand profile

CHEMBL340297

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₂₆H₂₉ClN₄O₃
pchembl 8.31 ~4.9 nM
Mol. weight 481.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL340297
UniProt (similar protein)
P00813
pchembl
8.310 (~4.9 nM)
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.00 Da
LogP (Crippen) 4.30
H-bond donors 2
H-bond acceptors 6
TPSA 95.30 Ų
Rotatable bonds 11
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.31
Formula C₂₆H₂₉ClN₄O₃

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 95.3
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 481.0
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 95.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21
InChI 
InChI=1S/C26H29ClN4O3/c1-30-14-19(6-9-21(16-32)31-15-24(26(28)33)29-17-31)23-13-22(10-11-25(23)30)34-12-2-3-18-4-7-20(27)8-5-18/h4-5,7-8,10-11,13-15,17,21,32H,2-3,6,9,12,16H2,1H3,(H2,28,33)/t21-/m1/s1
InChIKey 
LOLFJCSELDRAPA-OAQYLSRUSA-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)