Ligand profile

ZINC1757778

Virtual-screening candidate from ZINC.

Bound to: KP13_01781 — D-methionine-binding lipoprotein metQ

Via homolog UniProt P28635 Formula C₇H₁₄N₂O₂S₂
Tanimoto 0.53
Mol. weight 222.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1757778
UniProt (similar protein)
P28635
Tanimoto
0.531
Target protein
KP13_01781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.33 Da
LogP (Crippen) 0.37
H-bond donors 2
H-bond acceptors 4
TPSA 66.56 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.71
Formula C₇H₁₄N₂O₂S₂

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 66.6
  • −1 ≤ LogP ≤ 5 0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.3
  • LogP ≤ 5 0.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=S)SCC[C@H](N)C(=O)O
InChI 
InChI=1S/C7H14N2O2S2/c1-9(2)7(12)13-4-3-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKey 
IALRWRGXAJRETP-YFKPBYRVSA-N

Provenance

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

Method
LigQ sequence
Query
MET
Homolog
P28635

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_01781.

PDB 1

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)