Ligand profile

ZINC6993964

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₆H₁₀F₆N₂O₂
Tanimoto 0.61
Mol. weight 376.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6993964
UniProt (similar protein)
P06721
Tanimoto
0.609
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.26 Da
LogP (Crippen) 3.49
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.12
Formula C₁₆H₁₀F₆N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CNC(=O)c1ccccc1C(F)(F)F)Nc1ccc(F)c(F)c1F
InChI 
InChI=1S/C16H10F6N2O2/c17-10-5-6-11(14(19)13(10)18)24-12(25)7-23-15(26)8-3-1-2-4-9(8)16(20,21)22/h1-6H,7H2,(H,23,26)(H,24,25)
InChIKey 
AKVLNUFLMNBHEN-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
CHEMBL219268
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)