Ligand profile

CHEMBL3629439

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₄H₁₅BrF₃NO₅S₂
pchembl 8.10 ~7.9 nM
Mol. weight 598.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3629439
UniProt (similar protein)
P14061
pchembl
8.100 (~7.9 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 598.42 Da
LogP (Crippen) 6.81
H-bond donors 2
H-bond acceptors 6
TPSA 92.70 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.04
Formula C₂₄H₁₅BrF₃NO₅S₂

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 92.7
  • −1 ≤ LogP ≤ 5 6.81
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 598.4
  • LogP ≤ 5 6.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 92.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1
InChI 
InChI=1S/C24H15BrF3NO5S2/c25-16-7-10-22(19(13-16)34-24(26,27)28)36(32,33)29-17-5-1-3-14(11-17)20-8-9-21(35-20)23(31)15-4-2-6-18(30)12-15/h1-13,29-30H
InChIKey 
XWQJIOXGIDGOCX-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)