Ligand profile

MNT

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

Bound to: KP13_04342 — Protein clpV1

Via homolog PDB 4lj7 UniProt Q9RA63 Formula C₁₈H₂₂N₆O₁₀P₂
Mol. weight 544.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MNT
PDB
4lj7
UniProt (similar protein)
Q9RA63
Target protein
KP13_04342

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 544.35 Da
LogP (Crippen) 1.19
H-bond donors 5
H-bond acceptors 13
TPSA 230.47 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.33
Formula C₁₈H₂₂N₆O₁₀P₂

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 230.5
  • −1 ≤ LogP ≤ 5 1.19
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 544.4
  • LogP ≤ 5 1.19
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 230.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N
InChI 
InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1
InChIKey 
QPKUEBLEGWBRHC-BFHYXJOUSA-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
PF07724' 'PF10431

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_04342.

PDB 5

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)