Ligand profile

CHEMBL4798758

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₅₂H₆₁ClN₃O₉P
Mol. weight 938.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4798758
UniProt (similar protein)
P00395
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 938.50 Da
LogP (Crippen) 3.49
H-bond donors 7
H-bond acceptors 10
TPSA 210.72 Ų
Rotatable bonds 18
Aromatic rings 4 / 7
Heavy atoms 66
Fraction sp³ C 0.38
Formula C₅₂H₆₁ClN₃O₉P

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 210.7
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 938.5
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 210.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1c2ccc(NC(=O)CCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Cl-]
InChI 
InChI=1S/C52H60N3O9P.ClH/c1-32-36-29-30-37(45(57)40(36)46(58)41-39(32)47(59)43-44(55(2)3)48(60)42(51(53)63)50(62)52(43,64)49(41)61)54-38(56)28-20-9-7-5-4-6-8-10-21-31-65(33-22-14-11-15-23-33,34-24-16-12-17-25-34)35-26-18-13-19-27-35;/h11-19,22-27,29-30,32,39,43-44,47,59,64H,4-10,20-21,28,31H2,1-3H3,(H5-,53,54,56,57,58,60,61,62,63);1H/t32-,39+,43+,44-,47-,52-;/m0./s1
InChIKey 
BTRPIKVITBGONZ-RXGBFWRUSA-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)