Ligand profile

ZINC608072

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₂H₂₁ClN₂O₆
Tanimoto 0.74
Mol. weight 444.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC608072
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.737
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.87 Da
LogP (Crippen) 2.40
H-bond donors 3
H-bond acceptors 6
TPSA 117.86 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.23
Formula C₂₂H₂₁ClN₂O₆

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 117.9
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.9
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 117.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C22H21ClN2O6/c1-12-16(10-20(27)24-18(11-26)22(29)30)17-9-15(31-2)7-8-19(17)25(12)21(28)13-3-5-14(23)6-4-13/h3-9,18,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1
InChIKey 
AUDFHJLSHQWFQQ-SFHVURJKSA-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)