Ligand profile

ZINC13856419

Virtual-screening candidate from ZINC.

Bound to: KP13_02726 — S-adenosylmethionine synthase

Via homolog UniProt P31153 Formula C₁₇H₁₉N₃O
Tanimoto 0.80
Mol. weight 281.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13856419
UniProt (similar protein)
P31153
Tanimoto
0.800
Target protein
KP13_02726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.36 Da
LogP (Crippen) 3.30
H-bond donors 1
H-bond acceptors 3
TPSA 50.16 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.29
Formula C₁₇H₁₉N₃O

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 3.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.4
  • LogP ≤ 5 3.30
  • 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 
Cc1nn2c(=O)cc(C(C)(C)C)[nH]c2c1-c1ccccc1
InChI 
InChI=1S/C17H19N3O/c1-11-15(12-8-6-5-7-9-12)16-18-13(17(2,3)4)10-14(21)20(16)19-11/h5-10,18H,1-4H3
InChIKey 
BNJSTAJJKJPQSJ-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)