Ligand profile

TNZ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog PDB 7bhs UniProt P31153 Formula C₁₅H₁₁ClN₂O
Mol. weight 270.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TNZ
PDB
7bhs
UniProt (similar protein)
P31153
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.72 Da
LogP (Crippen) 3.96
H-bond donors 0
H-bond acceptors 3
TPSA 35.01 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.07
Formula C₁₅H₁₁ClN₂O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 35.0
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.7
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 35.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1nc2ccc(cc2c(n1)c3ccccc3)Cl
InChI 
InChI=1S/C15H11ClN2O/c1-19-15-17-13-8-7-11(16)9-12(13)14(18-15)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey 
VEHAPNUVJXSXGZ-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
PDB
Binding sites
PF00438' 'PF02772' 'PF02773

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_02726.

PDB 19

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)