Ligand profile

CHEMBL4795726

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₆₇H₁₀₆F₆N₂O₁₃P₂
Mol. weight 1323.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4795726
UniProt (similar protein)
P00395
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1323.52 Da
LogP (Crippen) 12.07
H-bond donors 5
H-bond acceptors 14
TPSA 197.15 Ų
Rotatable bonds 22
Aromatic rings 3 / 6
Heavy atoms 90
Fraction sp³ C 0.70
Formula C₆₇H₁₀₆F₆N₂O₁₃P₂

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 197.2
  • −1 ≤ LogP ≤ 5 12.07
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1323.5
  • LogP ≤ 5 12.07
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 197.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.F[P-](F)(F)(F)(F)F
InChI 
InChI=1S/C67H106N2O13P.F6P/c1-14-55-67(10,76)60(72)49(6)69(56(70)39-31-20-18-16-15-17-19-21-32-40-83(51-33-25-22-26-34-51,52-35-27-23-28-36-52)53-37-29-24-30-38-53)44-45(2)42-65(8,75)62(82-64-58(71)54(68(11)12)41-46(3)78-64)47(4)59(48(5)63(74)80-55)81-57-43-66(9,77-13)61(73)50(7)79-57;1-7(2,3,4,5)6/h22-30,33-38,45-50,54-55,57-62,64,71-73,75-76H,14-21,31-32,39-44H2,1-13H3;/q+1;-1/t45-,46-,47+,48-,49-,50+,54+,55-,57+,58-,59+,60-,61+,62-,64+,65-,66-,67-;/m1./s1
InChIKey 
FXCQRTCLXJRMGZ-PRVPNRJLSA-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
Active
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)