Ligand profile

1K4

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

Bound to: KP13_05543 — putative lactonase

Via homolog PDB 4j5h UniProt A3FJ64 Formula C₁₄H₂₇NO₄
Mol. weight 273.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1K4
PDB
4j5h
UniProt (similar protein)
A3FJ64
Target protein
KP13_05543

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.37 Da
LogP (Crippen) 2.08
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.86
Formula C₁₄H₂₇NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 86.6
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.4
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O
InChI 
InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKey 
SRVJGOTYLHNRPN-LBPRGKRZSA-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
PF00753

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_05543.

PDB 7

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)