Ligand profile

ZINC4824652

Virtual-screening candidate from ZINC.

Bound to: KP13_04408 — Elongation factor P-like protein

Via homolog UniProt P0A6N4 Formula C₁₆H₂₆N₈O₄
Tanimoto 0.65
Mol. weight 394.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4824652
UniProt (similar protein)
P0A6N4
Tanimoto
0.653
Target protein
KP13_04408

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.44 Da
LogP (Crippen) -2.40
H-bond donors 6
H-bond acceptors 11
TPSA 200.45 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.62
Formula C₁₆H₂₆N₈O₄

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 200.5
  • −1 ≤ LogP ≤ 5 -2.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 394.4
  • LogP ≤ 5 -2.40
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 200.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChI 
InChI=1S/C16H26N8O4/c17-4-2-1-3-8(18)15(27)23-10-9(5-25)28-16(12(10)26)24-7-22-11-13(19)20-6-21-14(11)24/h6-10,12,16,25-26H,1-5,17-18H2,(H,23,27)(H2,19,20,21)/t8-,9+,10-,12-,16-/m1/s1
InChIKey 
GDNSTKKYGPZUAC-GQNZOVQCSA-N

Provenance

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

Method
LigQ nearest_k
Query
KAA
Homolog
P0A6N4

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_04408.

PDB 1

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)