Ligand profile

AQP

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

Bound to: KP13_00709 — Tryptophanyl-tRNA synthetase

Via homolog PDB 2ov4 UniProt P00953 Formula C₁₀H₁₇N₅O₁₆P₄
Mol. weight 587.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AQP
PDB
2ov4
UniProt (similar protein)
P00953
Target protein
KP13_00709

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 587.16 Da
LogP (Crippen) -1.51
H-bond donors 8
H-bond acceptors 16
TPSA 325.66 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 35
Fraction sp³ C 0.50
Formula C₁₀H₁₇N₅O₁₆P₄

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 325.7
  • −1 ≤ LogP ≤ 5 -1.51
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 587.2
  • LogP ≤ 5 -1.51
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 325.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)N
InChI 
InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey 
WWMWAMFHUSTZTA-KQYNXXCUSA-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
PF00579

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_00709.

PDB 7

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)