Ligand profile

ZINC9975012

Virtual-screening candidate from ZINC.

Bound to: KP13_05231 — HpxD

Via homolog UniProt H9N289 Formula C₁₇H₂₀N₈O₄
Tanimoto 0.66
Mol. weight 400.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9975012
UniProt (similar protein)
H9N289
Tanimoto
0.656
Target protein
KP13_05231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.40 Da
LogP (Crippen) -1.73
H-bond donors 0
H-bond acceptors 12
TPSA 123.64 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.41
Formula C₁₇H₂₀N₈O₄

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 -1.73
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 400.4
  • LogP ≤ 5 -1.73
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 12
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 123.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChI 
InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKey 
KEPIKAFUZRKZMT-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)