Ligand profile

CHEMBL130683

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00817 — Holo-[acyl-carrier-protein] synthase

Via homolog UniProt P96618 Formula C₁₉H₁₃F₃N₂O₄
pchembl 6.08 ~831.8 nM
Mol. weight 390.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL130683
UniProt (similar protein)
P96618
pchembl
6.080 (~831.8 nM)
Target protein
KP13_00817

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.32 Da
LogP (Crippen) 4.82
H-bond donors 2
H-bond acceptors 5
TPSA 95.92 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.11
Formula C₁₉H₁₃F₃N₂O₄

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 95.9
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.3
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(/N=C/c2nc(-c3ccc(C(F)(F)F)cc3)oc2O)c(C(=O)O)c1
InChI 
InChI=1S/C19H13F3N2O4/c1-10-2-7-14(13(8-10)17(25)26)23-9-15-18(27)28-16(24-15)11-3-5-12(6-4-11)19(20,21)22/h2-9,27H,1H3,(H,25,26)/b23-9+
InChIKey 
JMPPTGUZUZEAGZ-NUGSKGIGSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01648

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_00817.

PDB 4

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

Ligand PDB entry

ChEMBL 3

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)