Ligand profile

GGA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02798 — trypanothione synthase-like protein

Via homolog PDB 2ioa UniProt P0AES0 Formula C₁₇H₃₇N₅O₉P₂
Mol. weight 517.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GGA
PDB
2ioa
UniProt (similar protein)
P0AES0
Target protein
KP13_02798

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 517.46 Da
LogP (Crippen) -0.75
H-bond donors 8
H-bond acceptors 9
TPSA 243.40 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.82
Formula C₁₇H₃₇N₅O₉P₂

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 243.4
  • −1 ≤ LogP ≤ 5 -0.75
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 517.5
  • LogP ≤ 5 -0.75
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 243.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C(=O)NC[P@@](=O)(CCCCNCCCCN)OP(=O)(O)O)NC(=O)CC[C@H](C(=O)O)N
InChI 
InChI=1S/C17H37N5O9P2/c1-13(22-15(23)7-6-14(19)17(25)26)16(24)21-12-32(27,31-33(28,29)30)11-5-4-10-20-9-3-2-8-18/h13-14,20H,2-12,18-19H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H2,28,29,30)/t13-,14-,32-/m1/s1
InChIKey 
GBZVPDJOUXPMNB-HPMPJWHZSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF03738

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_02798.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)