Ligand profile

CHEMBL5801662

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt Q9UJM8 Formula C₁₅H₉F₄N₃O₂
pchembl 8.30 ~5.0 nM
Mol. weight 339.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5801662
UniProt (similar protein)
Q9UJM8
pchembl
8.300 (~5.0 nM)
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.25 Da
LogP (Crippen) 4.30
H-bond donors 1
H-bond acceptors 4
TPSA 60.03 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.07
Formula C₁₅H₉F₄N₃O₂

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 60.0
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.2
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 60.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Fc1cc(-c2ccc(Oc3cnn[nH]3)cc2)ccc1OC(F)(F)F
InChI 
InChI=1S/C15H9F4N3O2/c16-12-7-10(3-6-13(12)24-15(17,18)19)9-1-4-11(5-2-9)23-14-8-20-22-21-14/h1-8H,(H,20,21,22)
InChIKey 
QDSUDJPJHZUQST-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
ChEMBL
Activity
1184205
Binding sites
PF01070

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_04637.

PDB 41

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)