Ligand profile

ZINC95921630

Virtual-screening candidate from ZINC.

Bound to: KP13_00591 — Rhamnulokinase

Via homolog UniProt P32171 Formula C₆H₁₁N₃O₅
Tanimoto 0.65
Mol. weight 205.17 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95921630
UniProt (similar protein)
P32171
Tanimoto
0.645
Target protein
KP13_00591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.17 Da
LogP (Crippen) -1.90
H-bond donors 4
H-bond acceptors 6
TPSA 138.91 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₆H₁₁N₃O₅

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 138.9
  • −1 ≤ LogP ≤ 5 -1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.2
  • LogP ≤ 5 -1.90
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 138.9
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[N-]=[N+]=NC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C6H11N3O5/c7-9-8-1-3-4(11)5(12)6(13,2-10)14-3/h3-5,10-13H,1-2H2/t3-,4-,5+,6+/m1/s1
InChIKey 
SCEUDJRSQLNFKT-ZXXMMSQZSA-N

Provenance

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

Method
LigQ nearest_k
Query
LFR
Homolog
P32171

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_00591.

PDB 3

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)