Ligand profile

WT7

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

Bound to: KP13_00433 — Acetyl-coenzyme A synthetase

Via homolog PDB 7knp UniProt J9VFT1 Formula C₁₄H₂₂N₅O₇P
Mol. weight 403.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WT7
PDB
7knp
UniProt (similar protein)
J9VFT1
Target protein
KP13_00433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.33 Da
LogP (Crippen) -0.04
H-bond donors 4
H-bond acceptors 11
TPSA 175.07 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.64
Formula C₁₄H₂₂N₅O₇P

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 175.1
  • −1 ≤ LogP ≤ 5 -0.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 403.3
  • LogP ≤ 5 -0.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 175.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI 
InChI=1S/C14H22N5O7P/c1-2-3-4-24-27(22,23)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,22,23)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKey 
VOMQEXIAZJZJAB-IDTAVKCVSA-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
PF00501

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_00433.

PDB 4

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)