Ligand profile

ZINC1090003

Virtual-screening candidate from ZINC.

Bound to: KP13_05231 — HpxD

Via homolog UniProt H9N289 Formula C₁₆H₁₈N₈O₄
Tanimoto 0.67
Mol. weight 386.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1090003
UniProt (similar protein)
H9N289
Tanimoto
0.667
Target protein
KP13_05231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.37 Da
LogP (Crippen) -2.12
H-bond donors 0
H-bond acceptors 12
TPSA 123.64 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.38
Formula C₁₆H₁₈N₈O₄

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 123.6
  • −1 ≤ LogP ≤ 5 -2.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 386.4
  • LogP ≤ 5 -2.12
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 12
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 123.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(ncn2CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
InChI 
InChI=1S/C16H18N8O4/c1-19-11-9(13(25)21(3)15(19)27)23(7-17-11)5-6-24-8-18-12-10(24)14(26)22(4)16(28)20(12)2/h7-8H,5-6H2,1-4H3
InChIKey 
XFHJZTCQWZHTFE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CFF
Homolog
H9N289

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_05231.

PDB 8

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)