Ligand profile

ZINC15261332

Virtual-screening candidate from ZINC.

Bound to: KP13_05459 — L-Ala-D/L-Glu epimerase

Via homolog UniProt Q81IL5 Formula C₁₁H₂₁N₅O₅
Tanimoto 0.74
Mol. weight 303.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15261332
UniProt (similar protein)
Q81IL5
Tanimoto
0.744
Target protein
KP13_05459

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.32 Da
LogP (Crippen) -1.99
H-bond donors 7
H-bond acceptors 5
TPSA 191.62 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.64
Formula C₁₁H₂₁N₅O₅

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 191.6
  • −1 ≤ LogP ≤ 5 -1.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 303.3
  • LogP ≤ 5 -1.99
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 191.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C11H21N5O5/c12-6(9(18)19)3-4-8(17)16-7(10(20)21)2-1-5-15-11(13)14/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1
InChIKey 
AKAHWGGIUSJNNM-BQBZGAKWSA-N

Provenance

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

Method
LigQ nearest_k
Query
SUG
Homolog
Q81IL5

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_05459.

PDB 4

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)