Ligand profile

CHEMBL4062685

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₅H₂₃ClF₂N₂O₄S
pchembl 8.85 ~1.4 nM
Mol. weight 520.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4062685
UniProt (similar protein)
P14061
pchembl
8.850 (~1.4 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.99 Da
LogP (Crippen) 4.96
H-bond donors 1
H-bond acceptors 6
TPSA 70.08 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.28
Formula C₂₅H₂₃ClF₂N₂O₄S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 70.1
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 521.0
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 70.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1
InChI 
InChI=1S/C25H23ClF2N2O4S/c1-14(31)30-9-7-29(8-10-30)13-16-11-15(12-17(26)25(16)34-2)20-5-6-21(35-20)24(33)22-18(27)3-4-19(32)23(22)28/h3-6,11-12,32H,7-10,13H2,1-2H3
InChIKey 
BVOMLTQEDYNOMJ-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)