Ligand profile

ZINC2590069

Virtual-screening candidate from ZINC.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₁₇H₁₇F₃N₂O
Tanimoto 0.69
Mol. weight 322.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2590069
UniProt (similar protein)
P06721
Tanimoto
0.694
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.33 Da
LogP (Crippen) 4.28
H-bond donors 2
H-bond acceptors 2
TPSA 41.13 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.24
Formula C₁₇H₁₇F₃N₂O

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 41.1
  • −1 ≤ LogP ≤ 5 4.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.3
  • LogP ≤ 5 4.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1NC(=O)[C@H](Nc1ccccc1C)C(F)(F)F
InChI 
InChI=1S/C17H17F3N2O/c1-11-7-3-5-9-13(11)21-15(17(18,19)20)16(23)22-14-10-6-4-8-12(14)2/h3-10,15,21H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKey 
OFJDQGUXFALBMG-HNNXBMFYSA-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)