Ligand profile

CHEMBL3291347

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₅H₂₆F₂N₂O
pchembl 7.75 ~17.8 nM
Mol. weight 408.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3291347
UniProt (similar protein)
P16232
pchembl
7.750 (~17.8 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.49 Da
LogP (Crippen) 5.33
H-bond donors 0
H-bond acceptors 3
TPSA 26.93 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.40
Formula C₂₅H₂₆F₂N₂O

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 26.9
  • −1 ≤ LogP ≤ 5 5.33
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 408.5
  • LogP ≤ 5 5.33
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 26.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1CCc1ccccc1
InChI 
InChI=1S/C25H26F2N2O/c1-24(2)18-11-13-25(24,3)22-21(18)23(30)29(20-10-9-17(26)15-19(20)27)28(22)14-12-16-7-5-4-6-8-16/h4-10,15,18H,11-14H2,1-3H3/t18-,25+/m1/s1
InChIKey 
VRBHXCAZZKFOKZ-CJAUYULYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00106

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_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)