Ligand profile

ZINC426470602

Virtual-screening candidate from ZINC.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₁₆H₁₄N₂OS
Tanimoto 0.54
Mol. weight 282.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC426470602
UniProt (similar protein)
P51658
Tanimoto
0.544
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.37 Da
LogP (Crippen) 3.79
H-bond donors 2
H-bond acceptors 2
TPSA 44.89 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 20
Fraction sp³ C 0.19
Formula C₁₆H₁₄N₂OS

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 44.9
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.4
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 44.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CC1)c1ccc(-c2ccc3[nH]ccc3c2)s1
InChI 
InChI=1S/C16H14N2OS/c19-16(18-12-2-3-12)15-6-5-14(20-15)11-1-4-13-10(9-11)7-8-17-13/h1,4-9,12,17H,2-3H2,(H,18,19)
InChIKey 
KPPWUOXPXBLZDO-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
CHEMBL4292910
Homolog
P51658

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_03720.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 40

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)