Ligand profile

MHI

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

Bound to: KP13_05461 — Periplasmic murein peptide-binding protein

Via homolog PDB 3o9p UniProt P77348 Formula C₁₅H₂₆N₄O₈
Mol. weight 390.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MHI
PDB
3o9p
UniProt (similar protein)
P77348
Target protein
KP13_05461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.39 Da
LogP (Crippen) -2.17
H-bond donors 7
H-bond acceptors 7
TPSA 222.14 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.67
Formula C₁₅H₂₆N₄O₈

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 222.1
  • −1 ≤ LogP ≤ 5 -2.17
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 390.4
  • LogP ≤ 5 -2.17
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 222.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N
InChI 
InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
InChIKey 
FMNCPUGORYYCEM-QCLAVDOMSA-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
PF00496

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_05461.

PDB 20

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)