Ligand profile

F0T

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00717 — Peptidyl-prolyl cis-trans isomerase A

Via homolog PDB 6gjp UniProt P62937 Formula C₁₆H₂₃N₃O₃
Mol. weight 305.38 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
F0T
PDB
6gjp
UniProt (similar protein)
P62937
Target protein
KP13_00717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.38 Da
LogP (Crippen) 1.75
H-bond donors 2
H-bond acceptors 4
TPSA 84.66 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₆H₂₃N₃O₃

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 84.7
  • −1 ≤ LogP ≤ 5 1.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.4
  • LogP ≤ 5 1.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 84.7
PAINS Alert

Matches PAINS filter: anil_no_alk(40). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2
InChI 
InChI=1S/C16H23N3O3/c1-2-22-15(20)9-18-16(21)19(10-12-3-4-12)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11,17H2,1H3,(H,18,21)
InChIKey 
PBAIODNVOMWARE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00160

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_00717.

PDB 39

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)