Ligand profile

ZINC12671061

Virtual-screening candidate from ZINC.

Bound to: KP13_02757 — Cystathionine beta-lyase

Via homolog UniProt Q8VCN5 Formula C₂₂H₁₈O₄
Tanimoto 0.52
Mol. weight 346.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12671061
UniProt (similar protein)
Q8VCN5
Tanimoto
0.520
Target protein
KP13_02757

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.38 Da
LogP (Crippen) 4.29
H-bond donors 2
H-bond acceptors 3
TPSA 74.60 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.09
Formula C₂₂H₁₈O₄

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 74.6
  • −1 ≤ LogP ≤ 5 4.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.4
  • LogP ≤ 5 4.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2C(=O)O)C=CC1=O
InChI 
InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)21(16-8-10-20(24)14(2)12-16)17-5-3-4-6-18(17)22(25)26/h3-12,23H,1-2H3,(H,25,26)/b21-16-
InChIKey 
VRKTWSJIQFFUOJ-PGMHBOJBSA-N

Provenance

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

Method
LigQ nearest_k
Query
QU4
Homolog
Q8VCN5

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_02757.

PDB 6

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 23

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)