Ligand profile

CHEMBL1642603

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₄H₂₈F₃N₃O₄S
pchembl 7.52 ~30.2 nM
Mol. weight 511.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1642603
UniProt (similar protein)
P16232
pchembl
7.520 (~30.2 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 511.57 Da
LogP (Crippen) 4.49
H-bond donors 2
H-bond acceptors 6
TPSA 105.75 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 35
Fraction sp³ C 0.54
Formula C₂₄H₂₈F₃N₃O₄S

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 105.7
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 511.6
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 105.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChI 
InChI=1S/C24H28F3N3O4S/c1-22(33,24(25,26)27)16-4-2-15(3-5-16)20(31)30(17-6-7-17)18-8-10-23(11-9-18,13-34-21(28)32)19-12-35-14-29-19/h2-5,12,14,17-18,33H,6-11,13H2,1H3,(H2,28,32)/t18-,22-,23-/m0/s1
InChIKey 
RJQCXBMQQJZVIC-TZYHBYERSA-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_04562.

PDB 2

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)