Ligand profile

ZINC3800230

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₁H₂₁ClN₂O₄
Tanimoto 0.77
Mol. weight 400.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3800230
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.774
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.86 Da
LogP (Crippen) 3.86
H-bond donors 0
H-bond acceptors 5
TPSA 60.77 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.24
Formula C₂₁H₂₁ClN₂O₄

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 60.8
  • −1 ≤ LogP ≤ 5 3.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.9
  • LogP ≤ 5 3.86
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 60.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)N(C)OC)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C21H21ClN2O4/c1-13-17(12-20(25)23(2)28-4)18-11-16(27-3)9-10-19(18)24(13)21(26)14-5-7-15(22)8-6-14/h5-11H,12H2,1-4H3
InChIKey 
MOIYWGXSZFJQFQ-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)