Ligand profile

ZINC9944295

Virtual-screening candidate from ZINC.

Bound to: KP13_03666 — hypothetical protein

Via homolog UniProt Q9VRD9 Formula C₁₄H₁₇N₄O₆PS
Tanimoto 0.50
Mol. weight 400.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9944295
UniProt (similar protein)
Q9VRD9
Tanimoto
0.500
Target protein
KP13_03666

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.35 Da
LogP (Crippen) 1.30
H-bond donors 5
H-bond acceptors 7
TPSA 149.44 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.21
Formula C₁₄H₁₇N₄O₆PS

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 149.4
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.4
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 149.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=S)NCc2ccco2)c1O
InChI 
InChI=1S/C14H17N4O6PS/c1-9-13(19)12(10(5-15-9)8-24-25(20,21)22)7-17-18-14(26)16-6-11-3-2-4-23-11/h2-5,7,19H,6,8H2,1H3,(H2,16,18,26)(H2,20,21,22)/b17-7+
InChIKey 
IOGIFACKSKXVGD-REZTVBANSA-N

Provenance

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

Method
LigQ nearest_k
Query
KOU
Homolog
Q9VRD9

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_03666.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 9

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)