Ligand profile

TNW

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

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog PDB 7bhw UniProt P31153 Formula C₁₇H₁₆ClN₃O
Mol. weight 313.79 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TNW
PDB
7bhw
UniProt (similar protein)
P31153
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.79 Da
LogP (Crippen) 3.41
H-bond donors 0
H-bond acceptors 4
TPSA 38.13 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.18
Formula C₁₇H₁₆ClN₃O

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 38.1
  • −1 ≤ LogP ≤ 5 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.8
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 38.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl
InChI 
InChI=1S/C17H16ClN3O/c1-11-5-4-6-13(9-11)21-15-10-12(18)7-8-14(15)16(20(2)3)19-17(21)22/h4-10H,1-3H3
InChIKey 
CQCXBTFANPRPTE-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)