Ligand profile

ZINC3449464

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₂H₂₀ClNO₅
Tanimoto 0.75
Mol. weight 413.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3449464
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.745
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.86 Da
LogP (Crippen) 3.97
H-bond donors 0
H-bond acceptors 6
TPSA 74.60 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.23
Formula C₂₂H₂₀ClNO₅

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 74.6
  • −1 ≤ LogP ≤ 5 3.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.9
  • LogP ≤ 5 3.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)OCC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C22H20ClNO5/c1-13(25)12-29-21(26)11-18-14(2)24(20-9-8-17(28-3)10-19(18)20)22(27)15-4-6-16(23)7-5-15/h4-10H,11-12H2,1-3H3
InChIKey 
MDZYFILXUNQFLJ-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)