Ligand profile

CHEMBL4538845

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt P23526 Formula C₁₂H₁₅F₂N₅O₃
pchembl 6.12 ~758.6 nM
Mol. weight 315.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4538845
UniProt (similar protein)
P23526
pchembl
6.120 (~758.6 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.28 Da
LogP (Crippen) -0.61
H-bond donors 4
H-bond acceptors 8
TPSA 116.32 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.58
Formula C₁₂H₁₅F₂N₅O₃

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 116.3
  • −1 ≤ LogP ≤ 5 -0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.3
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 116.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C1(F)F
InChI 
InChI=1S/C12H15F2N5O3/c1-15-10-6-11(17-3-16-10)19(4-18-6)9-8(22)7(21)5(2-20)12(9,13)14/h3-5,7-9,20-22H,2H2,1H3,(H,15,16,17)/t5-,7-,8-,9+/m1/s1
InChIKey 
XZQKGWNGMYPRGL-YYNOVJQHSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00670' 'PF05221

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_04751.

PDB 7

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)