Ligand profile

ZINC32840817

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0ABJ9 Formula C₂₁H₄₀O₄
Tanimoto 0.53
Mol. weight 356.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32840817
UniProt (similar protein)
P0ABJ9
Tanimoto
0.529
Target protein
KP13_04075

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.55 Da
LogP (Crippen) 4.92
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.86
Formula C₂₁H₄₀O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 66.8
  • −1 ≤ LogP ≤ 5 4.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.5
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
InChI 
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChIKey 
UPWGQKDVAURUGE-KTKRTIGZSA-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)