Ligand profile

CHEMBL6060170

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03274 — Succinyl-CoA ligase [ADP-forming] subunit alpha

Via homolog UniProt P53396 Formula C₁₇H₁₁ClF₂N₂O₃S
pchembl 6.56 ~275.4 nM
Mol. weight 396.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6060170
UniProt (similar protein)
P53396
pchembl
6.560 (~275.4 nM)
Target protein
KP13_03274

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.80 Da
LogP (Crippen) 3.77
H-bond donors 2
H-bond acceptors 3
TPSA 79.03 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₁₇H₁₁ClF₂N₂O₃S

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 79.0
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.8
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 79.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F
InChI 
InChI=1S/C17H11ClF2N2O3S/c18-11-6-16(17(23)21-9-11)26(24,25)22-15-7-12(13(19)8-14(15)20)10-4-2-1-3-5-10/h1-9,22H,(H,21,23)
InChIKey 
OSJZQASONIAHCX-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
Activity
1243448.0
Curation
pdb_similarity_tanimoto
Binding sites
PF16114

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_03274.

PDB 12

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

Ligand PDB entry

ChEMBL 55

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)