Ligand profile

IOT

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

Bound to: KP13_31943 — Asparagine synthetase B glutamine-hydrolyzing

Via homolog PDB 1mbz UniProt P0DJQ7 Formula C₁₈H₂₈N₉O₁₀P
Mol. weight 561.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IOT
PDB
1mbz
UniProt (similar protein)
P0DJQ7
Target protein
KP13_31943

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 561.45 Da
LogP (Crippen) -3.01
H-bond donors 9
H-bond acceptors 15
TPSA 303.37 Ų
Rotatable bonds 13
Aromatic rings 2 / 3
Heavy atoms 38
Fraction sp³ C 0.56
Formula C₁₈H₂₈N₉O₁₀P

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 303.4
  • −1 ≤ LogP ≤ 5 -3.01
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 561.4
  • LogP ≤ 5 -3.01
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 303.4
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)OC(=O)CN[C@@H](CCCNC(=N)N)C(=O)O)O)O)N
InChI 
InChI=1S/C18H28N9O10P/c19-14-11-15(25-6-24-14)27(7-26-11)16-13(30)12(29)9(36-16)5-35-38(33,34)37-10(28)4-23-8(17(31)32)2-1-3-22-18(20)21/h6-9,12-13,16,23,29-30H,1-5H2,(H,31,32)(H,33,34)(H2,19,24,25)(H4,20,21,22)/t8-,9+,12+,13+,16+/m0/s1
InChIKey 
PLEMKERVZBXYMR-CWPZRQPOSA-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
PF00733

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_31943.

PDB 7

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)