Ligand profile

ZINC242648328

Virtual-screening candidate from ZINC.

Bound to: KP13_04575 — Putative metabolite transport protein

Via homolog UniProt Q63089 Formula C₂₁H₂₆N₂O₂
Tanimoto 0.82
Mol. weight 338.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC242648328
UniProt (similar protein)
Q63089
Tanimoto
0.817
Target protein
KP13_04575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.45 Da
LogP (Crippen) 3.83
H-bond donors 0
H-bond acceptors 4
TPSA 34.59 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 25
Fraction sp³ C 0.48
Formula C₂₁H₂₆N₂O₂

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 34.6
  • −1 ≤ LogP ≤ 5 3.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.5
  • LogP ≤ 5 3.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 34.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC)c1ccnc2ccc(OC)cc12
InChI 
InChI=1S/C21H26N2O2/c1-4-14-13-23-10-8-15(14)11-20(23)21(25-3)17-7-9-22-19-6-5-16(24-2)12-18(17)19/h4-7,9,12,14-15,20-21H,1,8,10-11,13H2,2-3H3/t14-,15+,20+,21-/m1/s1
InChIKey 
QSOFUNXFUMLXCR-UGCQDJOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
QI9
Homolog
Q63089

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_04575.

ChEMBL 23

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)