Ligand profile

ZINC18222469

Virtual-screening candidate from ZINC.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₁₄H₁₂FN₃O
Tanimoto 0.77
Mol. weight 257.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18222469
UniProt (similar protein)
P31153
Tanimoto
0.769
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.27 Da
LogP (Crippen) 2.45
H-bond donors 1
H-bond acceptors 3
TPSA 50.16 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.14
Formula C₁₄H₁₂FN₃O

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 50.2
  • −1 ≤ LogP ≤ 5 2.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.3
  • LogP ≤ 5 2.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(=O)n2nc(C)c(-c3ccc(F)cc3)c2[nH]1
InChI 
InChI=1S/C14H12FN3O/c1-8-7-12(19)18-14(16-8)13(9(2)17-18)10-3-5-11(15)6-4-10/h3-7,16H,1-2H3
InChIKey 
NBWIIYIGFWOMEF-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL4860456
Homolog
P31153

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 20

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 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)