Ligand profile

ZINC40457786

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P28635 Formula C₉H₂₀N₂OS
Tanimoto 0.53
Mol. weight 204.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC40457786
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 204.34 Da
LogP (Crippen) 0.98
H-bond donors 2
H-bond acceptors 3
TPSA 55.12 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.89
Formula C₉H₂₀N₂OS

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 55.1
  • −1 ≤ LogP ≤ 5 0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.3
  • LogP ≤ 5 0.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)NC(=O)[C@@H](N)CCSC
InChI 
InChI=1S/C9H20N2OS/c1-4-7(2)11-9(12)8(10)5-6-13-3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t7-,8-/m0/s1
InChIKey 
KWXGXWXKTAJIFI-YUMQZZPRSA-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)