Ligand profile

ZINC784144

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₁H₂₀ClN₃O₄
Tanimoto 0.72
Mol. weight 413.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC784144
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 413.86 Da
LogP (Crippen) 2.44
H-bond donors 2
H-bond acceptors 5
TPSA 103.42 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.19
Formula C₂₁H₂₀ClN₃O₄

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 103.4
  • −1 ≤ LogP ≤ 5 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.9
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 103.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)NCC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C21H20ClN3O4/c1-12-16(10-20(27)24-11-19(23)26)17-9-15(29-2)7-8-18(17)25(12)21(28)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,26)(H,24,27)
InChIKey 
ADHDVNVKDDFFIM-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)