Ligand profile

ZINC34479174

Virtual-screening candidate from ZINC.

Bound to: KP13_01619 — High-affinity zinc uptake system membrane protein znuB

Via homolog UniProt A0A0H2ZPI2 Formula C₁₅H₂₇N₃O₁₁
Tanimoto 0.59
Mol. weight 425.39 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34479174
UniProt (similar protein)
A0A0H2ZPI2
Tanimoto
0.588
Target protein
KP13_01619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.39 Da
LogP (Crippen) -3.67
H-bond donors 7
H-bond acceptors 12
TPSA 227.29 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 29
Fraction sp³ C 1.00
Formula C₁₅H₂₇N₃O₁₁

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 227.3
  • −1 ≤ LogP ≤ 5 -3.67
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 425.4
  • LogP ≤ 5 -3.67
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 227.3
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+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C15H27N3O11/c16-18-17-2-1-3-26-14-12(25)10(23)13(7(5-20)28-14)29-15-11(24)9(22)8(21)6(4-19)27-15/h6-15,19-25H,1-5H2/t6-,7-,8+,9+,10-,11-,12-,13-,14-,15+/m1/s1
InChIKey 
GOMRBNUUUWZNIL-YZIZBFEWSA-N

Provenance

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

Method
LigQ nearest_k
Query
MA4
Homolog
A0A0H2ZPI2

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_01619.

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)