Ligand profile

ZINC100078426

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₃H₁₉ClN₂O₆
Tanimoto 0.72
Mol. weight 454.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100078426
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.719
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.87 Da
LogP (Crippen) 3.45
H-bond donors 0
H-bond acceptors 7
TPSA 94.91 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.22
Formula C₂₃H₁₉ClN₂O₆

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 94.9
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 454.9
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 94.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)ON1C(=O)CCC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C23H19ClN2O6/c1-13-17(12-22(29)32-26-20(27)9-10-21(26)28)18-11-16(31-2)7-8-19(18)25(13)23(30)14-3-5-15(24)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKey 
UBRFPULIXPNAAL-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
IMN
Homolog
Q9EQZ5

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_04479.

PDB 9

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)