Ligand profile

ZINC178267905

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₇H₂₄F₃N₃O
Tanimoto 0.62
Mol. weight 343.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC178267905
UniProt (similar protein)
P06721
Tanimoto
0.619
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.39 Da
LogP (Crippen) 2.89
H-bond donors 1
H-bond acceptors 3
TPSA 35.58 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.59
Formula C₁₇H₂₄F₃N₃O

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 35.6
  • −1 ≤ LogP ≤ 5 2.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.4
  • LogP ≤ 5 2.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 35.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1NC(=O)[C@@H](C)N1CCN([C@@H](C)C(F)(F)F)CC1
InChI 
InChI=1S/C17H24F3N3O/c1-12-6-4-5-7-15(12)21-16(24)13(2)22-8-10-23(11-9-22)14(3)17(18,19)20/h4-7,13-14H,8-11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKey 
MSVDKEYDDDFYAX-KGLIPLIRSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL218090
Homolog
P06721

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)