Ligand profile

ZMK

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

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog PDB 4etw UniProt Q83PW0 Formula C₁₉H₃₅N₂O₁₀PS
Mol. weight 514.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZMK
PDB
4etw
UniProt (similar protein)
Q83PW0
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 514.53 Da
LogP (Crippen) 0.49
H-bond donors 5
H-bond acceptors 9
TPSA 188.56 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.79
Formula C₁₉H₃₅N₂O₁₀PS

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 188.6
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 514.5
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 188.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O
InChI 
InChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1
InChIKey 
HCFLUHFHCAMJNF-QGZVFWFLSA-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
PF00550' 'PF00561

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_00681.

PDB 8

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)