Ligand profile

OWW

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

Bound to: KP13_00619 — Phosphatase

Via homolog PDB 6yl4 UniProt P34913 Formula C₂₈H₂₆F₃N₃O₄
Mol. weight 525.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OWW
PDB
6yl4
UniProt (similar protein)
P34913
Target protein
KP13_00619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.53 Da
LogP (Crippen) 5.05
H-bond donors 3
H-bond acceptors 4
TPSA 104.89 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 38
Fraction sp³ C 0.21
Formula C₂₈H₂₆F₃N₃O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 104.9
  • −1 ≤ LogP ≤ 5 5.05
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 525.5
  • LogP ≤ 5 5.05
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 104.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C#Cc1cccc(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O
InChI 
InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)
InChIKey 
HQXPQGGUDYBGKG-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
PF00561

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_00619.

PDB 103

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)