Ligand profile

J79

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

Bound to: KP13_02480 — HTH-type transcriptional regulator

Via homolog PDB 7en7 UniProt P77245 Formula C₁₁H₂₀NO₁₁P
Mol. weight 373.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
J79
PDB
7en7
UniProt (similar protein)
P77245
Target protein
KP13_02480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.25 Da
LogP (Crippen) -2.46
H-bond donors 6
H-bond acceptors 8
TPSA 192.08 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 0.82
Formula C₁₁H₂₀NO₁₁P

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 192.1
  • −1 ≤ LogP ≤ 5 -2.46
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 373.3
  • LogP ≤ 5 -2.46
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 192.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C
InChI 
InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
InChIKey 
NMEMTQKUEVNSPV-YVNCZSHWSA-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
PF01380

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_02480.

PDB 2

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)