Ligand profile

CHEMBL5563169

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q7Z5P4 Formula C₂₇H₂₇F₂N₅O₂
pchembl 8.49 ~3.2 nM
Mol. weight 491.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5563169
UniProt (similar protein)
Q7Z5P4
pchembl
8.490 (~3.2 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.54 Da
LogP (Crippen) 4.99
H-bond donors 2
H-bond acceptors 6
TPSA 84.97 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 36
Fraction sp³ C 0.37
Formula C₂₇H₂₇F₂N₅O₂

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 85.0
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 491.5
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn5c4CCC5)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChI 
InChI=1S/C27H27F2N5O2/c28-22-10-19(11-23(29)26(22)35)27(36)30-13-16-3-7-20(8-4-16)34-15-18-6-5-17(12-24(18)32-34)21-14-31-33-9-1-2-25(21)33/h5-6,10-12,14-16,20,35H,1-4,7-9,13H2,(H,30,36)/t16-,20-
InChIKey 
JEXKLQAFKJFAAL-UKIBZPOASA-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)