Ligand profile

ZINC102191119

Virtual-screening candidate from ZINC.

Bound to: KP13_04075 — Cytochrome oxidase bd-II, subunit 1

Via homolog UniProt P0ABJ9 Formula C₂₂H₄₃O₁₀P
Tanimoto 0.65
Mol. weight 498.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102191119
UniProt (similar protein)
P0ABJ9
Tanimoto
0.648
Target protein
KP13_04075

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.55 Da
LogP (Crippen) 3.65
H-bond donors 3
H-bond acceptors 9
TPSA 148.82 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.91
Formula C₂₂H₄₃O₁₀P

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 148.8
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.6
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 148.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC
InChI 
InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
InChIKey 
BQEXNLVNNRZNEI-VQTJNVASSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PEE
Homolog
P0ABJ9

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_04075.

PDB 5

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)