Ligand profile

ZINC4761004

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt Q84AR1 Formula C₉H₁₈N₂O₃
Tanimoto 0.60
Mol. weight 202.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4761004
UniProt (similar protein)
Q84AR1
Tanimoto
0.600
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.25 Da
LogP (Crippen) 0.09
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.78
Formula C₉H₁₈N₂O₃

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 92.4
  • −1 ≤ LogP ≤ 5 0.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.3
  • LogP ≤ 5 0.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChI 
InChI=1S/C9H18N2O3/c1-3-4-5-7(10)8(12)11-6(2)9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChIKey 
XLEHGXUWECZZQJ-BQBZGAKWSA-N

Provenance

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

Method
LigQ nearest_k
Query
NLE
Homolog
Q84AR1

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)