Ligand profile

ZINC11754910

Virtual-screening candidate from ZINC.

Bound to: KP13_16560 — S-ribosylhomocysteine lyase

Via homolog UniProt Q9ZMW8 Formula C₉H₁₈N₂OS
Tanimoto 0.53
Mol. weight 202.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11754910
UniProt (similar protein)
Q9ZMW8
Tanimoto
0.531
Target protein
KP13_16560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.32 Da
LogP (Crippen) 0.69
H-bond donors 1
H-bond acceptors 3
TPSA 46.33 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.89
Formula C₉H₁₈N₂OS

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 46.3
  • −1 ≤ LogP ≤ 5 0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.3
  • LogP ≤ 5 0.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 46.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](N)C(=O)N1CCCC1
InChI 
InChI=1S/C9H18N2OS/c1-13-7-4-8(10)9(12)11-5-2-3-6-11/h8H,2-7,10H2,1H3/t8-/m0/s1
InChIKey 
XVGCJJBXAPGGKC-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
MET
Homolog
Q9ZMW8

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_16560.

ChEMBL 7

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)