Ligand profile

CHEMBL4292910

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₁₉H₁₀F₃NO₂S
pchembl 7.47 ~33.9 nM
Mol. weight 373.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4292910
UniProt (similar protein)
P51658
pchembl
7.470 (~33.9 nM)
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.36 Da
LogP (Crippen) 5.25
H-bond donors 2
H-bond acceptors 3
TPSA 53.09 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₁₉H₁₀F₃NO₂S

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 53.1
  • −1 ≤ LogP ≤ 5 5.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 5.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c1F
InChI 
InChI=1S/C19H10F3NO2S/c20-12-8-11(16(21)19(25)17(12)22)18(24)15-4-3-14(26-15)10-1-2-13-9(7-10)5-6-23-13/h1-8,23,25H
InChIKey 
PDZDSJHULKVPPZ-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_03720.

PDB 6

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

Ligand PDB entry

ChEMBL 39

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)