Ligand profile

ZINC96270298

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₇H₁₆N₄O₂
Tanimoto 0.69
Mol. weight 308.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96270298
UniProt (similar protein)
P48147
Tanimoto
0.695
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.34 Da
LogP (Crippen) 1.48
H-bond donors 1
H-bond acceptors 4
TPSA 86.09 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.29
Formula C₁₇H₁₆N₄O₂

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 86.1
  • −1 ≤ LogP ≤ 5 1.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.3
  • LogP ≤ 5 1.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 86.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChI 
InChI=1S/C17H16N4O2/c18-10-12-4-3-9-21(12)16(22)11-20-17(23)14-7-8-19-15-6-2-1-5-13(14)15/h1-2,5-8,12H,3-4,9,11H2,(H,20,23)/t12-/m0/s1
InChIKey 
MTHMMXFBHKGAAI-LBPRGKRZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3233848
Homolog
P48147

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_01605.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)