Ligand profile

CHEMBL335756

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P96618 Formula C₁₉H₁₂F₄N₂O₄
pchembl 6.57 ~269.2 nM
Mol. weight 408.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL335756
UniProt (similar protein)
P96618
pchembl
6.570 (~269.2 nM)
Target protein
KP13_00817

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.31 Da
LogP (Crippen) 4.96
H-bond donors 2
H-bond acceptors 5
TPSA 95.92 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₉H₁₂F₄N₂O₄

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 4.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.3
  • LogP ≤ 5 4.96
  • 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)c(F)c3)oc2O)c(C(=O)O)c1
InChI 
InChI=1S/C19H12F4N2O4/c1-9-2-5-14(11(6-9)17(26)27)24-8-15-18(28)29-16(25-15)10-3-4-12(13(20)7-10)19(21,22)23/h2-8,28H,1H3,(H,26,27)/b24-8+
InChIKey 
HZWFVRXTMGFFHR-KTZMUZOWSA-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)