Ligand profile

CHEMBL4760290

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₅₁H₅₉ClN₃O₉P
Mol. weight 924.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4760290
UniProt (similar protein)
P00395
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 924.47 Da
LogP (Crippen) 3.10
H-bond donors 7
H-bond acceptors 10
TPSA 210.72 Ų
Rotatable bonds 17
Aromatic rings 4 / 7
Heavy atoms 65
Fraction sp³ C 0.37
Formula C₅₁H₅₉ClN₃O₉P

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 3.10
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 924.5
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • 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)CCCCCCCCCC[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/C51H58N3O9P.ClH/c1-31-35-28-29-36(44(56)39(35)45(57)40-38(31)46(58)42-43(54(2)3)47(59)41(50(52)62)49(61)51(42,63)48(40)60)53-37(55)27-19-8-6-4-5-7-9-20-30-64(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34;/h10-18,21-26,28-29,31,38,42-43,46,58,63H,4-9,19-20,27,30H2,1-3H3,(H5-,52,53,55,56,57,59,60,61,62);1H/t31-,38+,42+,43-,46-,51-;/m0./s1
InChIKey 
LETKLPVHNAWHOE-YMXJSRHDSA-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)