Ligand profile

ZINC4824677

Virtual-screening candidate from ZINC.

Bound to: KP13_04285 — Glutathione import ATP-binding protein gsiA

Via homolog UniProt Q9KIF7 Formula C₁₁H₁₃N₄O₆P
Tanimoto 0.72
Mol. weight 328.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4824677
UniProt (similar protein)
Q9KIF7
Tanimoto
0.719
Target protein
KP13_04285

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.22 Da
LogP (Crippen) -0.21
H-bond donors 3
H-bond acceptors 9
TPSA 141.95 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 22
Fraction sp³ C 0.45
Formula C₁₁H₁₃N₄O₆P

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 141.9
  • −1 ≤ LogP ≤ 5 -0.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.2
  • LogP ≤ 5 -0.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 141.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ccn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1O
InChI 
InChI=1S/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7+,8-,11+/m0/s1
InChIKey 
LCYHXWIEMRESTK-MCHASIABSA-N

Provenance

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

Method
LigQ nearest_k
Query
2BA
Homolog
Q9KIF7

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_04285.

PDB 7

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)