Ligand profile

ZINC2527979

Virtual-screening candidate from ZINC.

Bound to: KP13_31508 — putative cystathionine-beta-synthase

Via homolog UniProt Q9VRD9 Formula C₁₃H₁₆N₂O₆
Tanimoto 0.56
Mol. weight 296.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2527979
UniProt (similar protein)
Q9VRD9
Tanimoto
0.564
Target protein
KP13_31508

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.28 Da
LogP (Crippen) 0.32
H-bond donors 4
H-bond acceptors 6
TPSA 140.31 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₃H₁₆N₂O₆

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 140.3
  • −1 ≤ LogP ≤ 5 0.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.3
  • LogP ≤ 5 0.32
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 140.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CO)c(/C=N/[C@@H](CCC(=O)O)C(=O)O)c1O
InChI 
InChI=1S/C13H16N2O6/c1-7-12(19)9(8(6-16)4-14-7)5-15-10(13(20)21)2-3-11(17)18/h4-5,10,16,19H,2-3,6H2,1H3,(H,17,18)(H,20,21)/b15-5+/t10-/m0/s1
InChIKey 
KDIGYCWRAAYWTQ-XSFFOXFNSA-N

Provenance

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

Method
LigQ nearest_k
Query
KOU
Homolog
Q9VRD9

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_31508.

PDB 5

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

Ligand PDB entry

ChEMBL 1

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)