Ligand profile

ZINC3849577

Virtual-screening candidate from ZINC.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt Q8NBQ5 Formula C₁₉H₃₀O₂
Tanimoto 1.00
Mol. weight 290.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3849577
UniProt (similar protein)
Q8NBQ5
Tanimoto
1.000
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.45 Da
LogP (Crippen) 3.96
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 21
Fraction sp³ C 0.95
Formula C₁₉H₃₀O₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.4
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12
InChI 
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,18-,19-/m0/s1
InChIKey 
QGXBDMJGAMFCBF-NKJPCILVSA-N

Provenance

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

Method
LigQ nearest_k
Query
AOI
Homolog
Q8NBQ5

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_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)