Ligand profile

ZINC220366143

Virtual-screening candidate from ZINC.

Bound to: KP13_05204 — putative oxidoreductase

Via homolog UniProt D3Q3R0 Formula C₁₄H₃₀O
Tanimoto 0.62
Mol. weight 214.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC220366143
UniProt (similar protein)
D3Q3R0
Tanimoto
0.619
Target protein
KP13_05204

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.39 Da
LogP (Crippen) 4.66
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₁₄H₃₀O

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 9.2
  • −1 ≤ LogP ≤ 5 4.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.4
  • LogP ≤ 5 4.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](CC)COCC(CC)CC
InChI 
InChI=1S/C14H30O/c1-5-9-10-14(8-4)12-15-11-13(6-2)7-3/h13-14H,5-12H2,1-4H3/t14-/m0/s1
InChIKey 
FZCGEAUBBWDBCB-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
LW9
Homolog
D3Q3R0

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_05204.

PDB 10

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)