Ligand profile

ZINC13507461

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0ABJ9 Formula C₂₁H₃₉O₇P
Tanimoto 0.53
Mol. weight 434.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13507461
UniProt (similar protein)
P0ABJ9
Tanimoto
0.534
Target protein
KP13_04075

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.51 Da
LogP (Crippen) 4.81
H-bond donors 3
H-bond acceptors 5
TPSA 113.29 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 0.76
Formula C₂₁H₃₉O₇P

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 113.3
  • −1 ≤ LogP ≤ 5 4.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 4.81
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChI 
InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6+,10-9+/t20-/m1/s1
InChIKey 
ZQTAMPRZFOOEEP-RISUCRHXSA-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)