Ligand profile

ZINC14171801

Virtual-screening candidate from ZINC.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₂₅H₂₉ClN₂O₃
Tanimoto 1.00
Mol. weight 440.97 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14171801
UniProt (similar protein)
P48147
Tanimoto
1.000
Target protein
KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.97 Da
LogP (Crippen) 4.38
H-bond donors 0
H-bond acceptors 3
TPSA 49.85 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.44
Formula C₂₅H₂₉ClN₂O₃

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 49.9
  • −1 ≤ LogP ≤ 5 4.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.0
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 49.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1
InChI 
InChI=1S/C25H29ClN2O3/c1-18-15-21(26)10-11-23(18)31-14-6-9-24(29)28-17-20-8-3-2-7-19(20)16-22(28)25(30)27-12-4-5-13-27/h2-3,7-8,10-11,15,22H,4-6,9,12-14,16-17H2,1H3/t22-/m1/s1
InChIKey 
RWSDJJXSOOFDEQ-JOCHJYFZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL342718
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)