Ligand profile

ZINC3138368

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₂H₁₁F₆NO
Tanimoto 0.68
Mol. weight 299.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3138368
UniProt (similar protein)
P06721
Tanimoto
0.676
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.21 Da
LogP (Crippen) 3.98
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.42
Formula C₁₂H₁₁F₆NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.2
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(C)c1NC(=O)C(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C12H11F6NO/c1-6-4-3-5-7(2)8(6)19-10(20)9(11(13,14)15)12(16,17)18/h3-5,9H,1-2H3,(H,19,20)
InChIKey 
WPGQRWLQVTXLFA-UHFFFAOYSA-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)