Ligand profile

CHEMBL4552641

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₄H₁₃F₆NO₄S₂
pchembl 8.32 ~4.8 nM
Mol. weight 557.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4552641
UniProt (similar protein)
P14061
pchembl
8.320 (~4.8 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 557.49 Da
LogP (Crippen) 6.59
H-bond donors 2
H-bond acceptors 5
TPSA 83.47 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 37
Fraction sp³ C 0.04
Formula C₂₄H₁₃F₆NO₄S₂

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 83.5
  • −1 ≤ LogP ≤ 5 6.59
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 557.5
  • LogP ≤ 5 6.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
InChI 
InChI=1S/C24H13F6NO4S2/c25-16-11-14(20(26)23(33)21(16)27)22(32)18-9-8-17(36-18)12-4-3-5-13(10-12)31-37(34,35)19-7-2-1-6-15(19)24(28,29)30/h1-11,31,33H
InChIKey 
MMECSDRIPCDVPA-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
ChEMBL
Binding sites
PF00106

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_03600.

PDB 13

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

Ligand PDB entry

ChEMBL 99

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)