Ligand profile

QM5

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

Bound to: KP13_05382 — putative symporter

Via homolog PDB 6zl4 UniProt Q5JID0 Formula C₁₈H₂₁N₃O₆
Mol. weight 375.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QM5
PDB
6zl4
UniProt (similar protein)
Q5JID0
Target protein
KP13_05382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.38 Da
LogP (Crippen) 1.52
H-bond donors 5
H-bond acceptors 7
TPSA 143.14 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.22
Formula C₁₈H₂₁N₃O₆

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 143.1
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.4
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 143.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI 
InChI=1S/C18H21N3O6/c1-26-14-8-6-13(7-9-14)21-20-12-4-2-11(3-5-12)10-27-16(18(24)25)15(19)17(22)23/h2-9,15-16,20-21H,10,19H2,1H3,(H,22,23)(H,24,25)/t15-,16-/m0/s1
InChIKey 
FVCUHYYDCQQINH-HOTGVXAUSA-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
PF00375

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_05382.

PDB 11

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

Ligand PDB entry

ChEMBL 24

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)