Ligand profile

JA1

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

Bound to: KP13_05433 — Enoyl-[acyl-carrier-protein] reductase [NADH]

Via homolog PDB 5i8z UniProt A0A0H3HP34 Formula C₁₈H₂₁NO₄
Mol. weight 315.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JA1
PDB
5i8z
UniProt (similar protein)
A0A0H3HP34
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.37 Da
LogP (Crippen) 5.22
H-bond donors 1
H-bond acceptors 4
TPSA 72.60 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.33
Formula C₁₈H₂₁NO₄

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 72.6
  • −1 ≤ LogP ≤ 5 5.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 315.4
  • LogP ≤ 5 5.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 72.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]
InChI 
InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
InChIKey 
NNNQXCYHIVPZRH-UHFFFAOYSA-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
PF13561

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_05433.

PDB 16

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

Ligand PDB entry

ChEMBL 60

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)