Ligand profile

CHEMBL441414

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₁₅H₂₀O₃
pchembl 6.55 ~281.8 nM
Mol. weight 248.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL441414
UniProt (similar protein)
P00395
pchembl
6.550 (~281.8 nM)
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.32 Da
LogP (Crippen) 2.58
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.53
Formula C₁₅H₂₀O₃

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 57.5
  • −1 ≤ LogP ≤ 5 2.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.3
  • LogP ≤ 5 2.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChI 
InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
InChIKey 
SHAHPWSYJFYMRX-GDLCADMTSA-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
PF00115

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_03684.

PDB 30

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

Ligand PDB entry

ChEMBL 8

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)