Ligand profile

CHEMBL3753746

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04751 — Adenosylhomocysteinase

Via homolog UniProt O43865 Formula C₁₂H₁₃BrN₄O₃
pchembl 7.89 ~12.9 nM
Mol. weight 341.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3753746
UniProt (similar protein)
O43865
pchembl
7.890 (~12.9 nM)
Target protein
KP13_04751

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.17 Da
LogP (Crippen) -0.04
H-bond donors 4
H-bond acceptors 7
TPSA 117.42 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.33
Formula C₁₂H₁₃BrN₄O₃

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 117.4
  • −1 ≤ LogP ≤ 5 -0.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.2
  • LogP ≤ 5 -0.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 117.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc(Br)c2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C12H13BrN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h1-2,4-5,10-11,18-20H,3H2,(H2,14,15)/t5-,10-,11+/m1/s1
InChIKey 
XGHPFIDDLHHTKE-ORCOQGSOSA-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)