Ligand profile

ZINC1674996

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt Q86D28 Formula C₁₀H₂₀N₂O₄S₂
Tanimoto 0.64
Mol. weight 296.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1674996
UniProt (similar protein)
Q86D28
Tanimoto
0.640
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.41 Da
LogP (Crippen) 0.06
H-bond donors 4
H-bond acceptors 6
TPSA 126.64 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.80
Formula C₁₀H₂₀N₂O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 126.6
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.4
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C10H20N2O4S2/c11-7(9(13)14)1-3-17-5-6-18-4-2-8(12)10(15)16/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKey 
IONUJTAFZALWBL-HTQZYQBOSA-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
Q86D28

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_02775.

PDB 17

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

Ligand PDB entry

ChEMBL 4

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)