Ligand profile

CHEMBL5579692

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q7Z5P4 Formula C₂₈H₂₄F₂N₄O₂
pchembl 8.42 ~3.8 nM
Mol. weight 486.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5579692
UniProt (similar protein)
Q7Z5P4
pchembl
8.420 (~3.8 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 486.52 Da
LogP (Crippen) 5.72
H-bond donors 2
H-bond acceptors 5
TPSA 90.94 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.25
Formula C₂₈H₂₄F₂N₄O₂

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 90.9
  • −1 ≤ LogP ≤ 5 5.72
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 486.5
  • LogP ≤ 5 5.72
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccccc1-c1ccc2cn([C@H]3CC[C@H](CNC(=O)c4cc(F)c(O)c(F)c4)CC3)nc2c1
InChI 
InChI=1S/C28H24F2N4O2/c29-24-11-21(12-25(30)27(24)35)28(36)32-15-17-5-9-22(10-6-17)34-16-20-8-7-18(13-26(20)33-34)23-4-2-1-3-19(23)14-31/h1-4,7-8,11-13,16-17,22,35H,5-6,9-10,15H2,(H,32,36)/t17-,22-
InChIKey 
XLMAUODTKRUJRF-VVOJOOEHSA-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)