Ligand profile

CHEMBL3629585

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₄H₁₃BrF₅NO₅S₂
pchembl 8.70 ~2.0 nM
Mol. weight 634.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3629585
UniProt (similar protein)
P14061
pchembl
8.700 (~2.0 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 634.40 Da
LogP (Crippen) 7.09
H-bond donors 2
H-bond acceptors 6
TPSA 92.70 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 38
Fraction sp³ C 0.04
Formula C₂₄H₁₃BrF₅NO₅S₂

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 7.09
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 634.4
  • LogP ≤ 5 7.09
  • 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(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChI 
InChI=1S/C24H13BrF5NO5S2/c25-13-4-9-20(17(11-13)36-24(28,29)30)38(34,35)31-14-3-1-2-12(10-14)18-7-8-19(37-18)23(33)21-15(26)5-6-16(32)22(21)27/h1-11,31-32H
InChIKey 
FUEBVUVFPJRPIE-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)