Ligand profile

ZINC2527980

Virtual-screening candidate from ZINC.

Bound to: KP13_31508 — putative cystathionine-beta-synthase

Via homolog UniProt Q9VRD9 Formula C₁₄H₂₀N₂O₄
Tanimoto 0.54
Mol. weight 280.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2527980
UniProt (similar protein)
Q9VRD9
Tanimoto
0.544
Target protein
KP13_31508

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.32 Da
LogP (Crippen) 1.51
H-bond donors 3
H-bond acceptors 5
TPSA 103.01 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₄H₂₀N₂O₄

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 103.0
  • −1 ≤ LogP ≤ 5 1.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.3
  • LogP ≤ 5 1.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 103.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@H](/N=C/c1c(CO)cnc(C)c1O)C(=O)O
InChI 
InChI=1S/C14H20N2O4/c1-4-8(2)12(14(19)20)16-6-11-10(7-17)5-15-9(3)13(11)18/h5-6,8,12,17-18H,4,7H2,1-3H3,(H,19,20)/b16-6+/t8-,12-/m0/s1
InChIKey 
PCZJHAUMLMSSGY-KYGRXHNOSA-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)