Ligand profile

ZINC95556495

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₀H₁₉ClN₂O₅S
Tanimoto 0.75
Mol. weight 434.90 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95556495
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.750
Target protein
KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.90 Da
LogP (Crippen) 3.76
H-bond donors 1
H-bond acceptors 5
TPSA 97.96 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.20
Formula C₂₀H₁₉ClN₂O₅S

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 98.0
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.9
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(C/C(O)=N/S(C)(=O)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C20H19ClN2O5S/c1-12-16(11-19(24)22-29(3,26)27)17-10-15(28-2)8-9-18(17)23(12)20(25)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3,(H,22,24)
InChIKey 
RLVJORVSARULMZ-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)