Ligand profile

K26

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

Bound to: KP13_01146 — Peptidyl-dipeptidase dcp

Via homolog PDB 5l44 UniProt A0A1L1QK30 Formula C₂₅H₃₄N₃O₈P
Mol. weight 535.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K26
PDB
5l44
UniProt (similar protein)
A0A1L1QK30
Target protein
KP13_01146

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 535.53 Da
LogP (Crippen) 1.54
H-bond donors 7
H-bond acceptors 6
TPSA 185.29 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 37
Fraction sp³ C 0.40
Formula C₂₅H₃₄N₃O₈P

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 185.3
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 535.5
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 185.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
InChI 
InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKey 
ZFRNBYWFOLDQKG-FDMHNHSTSA-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
PF01432

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_01146.

PDB 1

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

Ligand PDB entry

ChEMBL 5

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)