Ligand profile

CHEMBL5574341

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q7Z5P4 Formula C₂₈H₃₁F₂N₅O₂
pchembl 8.57 ~2.7 nM
Mol. weight 507.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5574341
UniProt (similar protein)
Q7Z5P4
pchembl
8.570 (~2.7 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 507.59 Da
LogP (Crippen) 5.80
H-bond donors 2
H-bond acceptors 6
TPSA 84.97 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 37
Fraction sp³ C 0.39
Formula C₂₈H₃₁F₂N₅O₂

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 85.0
  • −1 ≤ LogP ≤ 5 5.80
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 507.6
  • LogP ≤ 5 5.80
  • 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 
CC(C)(C)n1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5cc(F)c(O)c(F)c5)CC4)nc3c2)cn1
InChI 
InChI=1S/C28H31F2N5O2/c1-28(2,3)35-16-21(14-32-35)18-6-7-19-15-34(33-25(19)12-18)22-8-4-17(5-9-22)13-31-27(37)20-10-23(29)26(36)24(30)11-20/h6-7,10-12,14-17,22,36H,4-5,8-9,13H2,1-3H3,(H,31,37)/t17-,22-
InChIKey 
VWGMFUQAQVAWKV-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)