Ligand profile

ZINC9634821

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₃H₂₂ClNO₅
Tanimoto 0.72
Mol. weight 427.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9634821
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 427.88 Da
LogP (Crippen) 4.36
H-bond donors 0
H-bond acceptors 6
TPSA 74.60 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.26
Formula C₂₃H₂₂ClNO₅

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 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.9
  • LogP ≤ 5 4.36
  • 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)O[C@@H](C)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C23H22ClNO5/c1-13-19(12-22(27)30-15(3)14(2)26)20-11-18(29-4)9-10-21(20)25(13)23(28)16-5-7-17(24)8-6-16/h5-11,15H,12H2,1-4H3/t15-/m0/s1
InChIKey 
NRUBDLXQKASMFL-HNNXBMFYSA-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)