Ligand profile

ZINC2317717

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₁H₇F₆NO₃
Tanimoto 0.64
Mol. weight 315.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2317717
UniProt (similar protein)
P06721
Tanimoto
0.639
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.17 Da
LogP (Crippen) 3.06
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.27
Formula C₁₁H₇F₆NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 3.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.2
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C11H7F6NO3/c12-10(13,14)7(11(15,16)17)8(19)18-6-4-2-1-3-5(6)9(20)21/h1-4,7H,(H,18,19)(H,20,21)
InChIKey 
XIIVRPXQRJKNGB-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)