Ligand profile

ZINC21712089

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₁H₂₀ClNO₅
Tanimoto 0.75
Mol. weight 401.85 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21712089
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 401.85 Da
LogP (Crippen) 3.38
H-bond donors 1
H-bond acceptors 6
TPSA 77.76 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.24
Formula C₂₁H₂₀ClNO₅

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 77.8
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.8
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)OCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C21H20ClNO5/c1-13-17(12-20(25)28-10-9-24)18-11-16(27-2)7-8-19(18)23(13)21(26)14-3-5-15(22)6-4-14/h3-8,11,24H,9-10,12H2,1-2H3
InChIKey 
PQVLWFCTXKQEBG-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)