Ligand profile

ZINC9269893

Virtual-screening candidate from ZINC.

Bound to: KP13_00805 — L-aspartate oxidase

Via homolog UniProt Q33862 Formula C₁₈H₂₁NO₂
Tanimoto 0.79
Mol. weight 283.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9269893
UniProt (similar protein)
Q33862
Tanimoto
0.786
Target protein
KP13_00805

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.37 Da
LogP (Crippen) 4.42
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.28
Formula C₁₈H₂₁NO₂

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 38.3
  • −1 ≤ LogP ≤ 5 4.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.4
  • LogP ≤ 5 4.42
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)Oc1cccc(NC(=O)c2ccccc2C)c1
InChI 
InChI=1S/C18H21NO2/c1-4-14(3)21-16-10-7-9-15(12-16)19-18(20)17-11-6-5-8-13(17)2/h5-12,14H,4H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKey 
HPWOBDAIUNCKHI-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
MRN
Homolog
Q33862

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_00805.

PDB 26

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)