Ligand profile

ZINC216616240

Virtual-screening candidate from ZINC.

Bound to: KP13_04825 — High-molecular-weight protein 1

Via homolog UniProt Q93NW7 Formula C₂₀H₃₈N₄O₆
Tanimoto 0.54
Mol. weight 430.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC216616240
UniProt (similar protein)
Q93NW7
Tanimoto
0.543
Target protein
KP13_04825

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.55 Da
LogP (Crippen) 0.72
H-bond donors 6
H-bond acceptors 6
TPSA 184.84 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.80
Formula C₂₀H₃₈N₄O₆

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 184.8
  • −1 ≤ LogP ≤ 5 0.72
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 0.72
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 184.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C20H38N4O6/c21-15(19(27)28)9-5-7-13-23-17(25)11-3-1-2-4-12-18(26)24-14-8-6-10-16(22)20(29)30/h15-16H,1-14,21-22H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t15-,16-/m0/s1
InChIKey 
CWWFMYXGPOSJFQ-HOTGVXAUSA-N

Provenance

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

Method
LigQ nearest_k
Query
ARG
Homolog
Q93NW7

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_04825.

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)