Ligand profile

ZINC102189757

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0ABJ9 Formula C₂₁H₄₅NO₇P⁺
Tanimoto 0.52
Mol. weight 454.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC102189757
UniProt (similar protein)
P0ABJ9
Tanimoto
0.525
Target protein
KP13_04075

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.57 Da
LogP (Crippen) 4.04
H-bond donors 2
H-bond acceptors 6
TPSA 102.29 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.95
Formula C₂₁H₄₅NO₇P⁺

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 102.3
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 454.6
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 102.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C
InChI 
InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/p+1/t20-/m0/s1
InChIKey 
WNRCJJWBAXNAPE-FQEVSTJZSA-O

Provenance

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

Method
LigQ nearest_k
Query
POV
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)