Ligand profile

CHEMBL6037631

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1793 — succinyl-CoA synthetase, alpha subunit

Via homolog UniProt P53396 Formula C₂₄H₂₀ClF₂N₃O₅S
pchembl 6.56 ~275.4 nM
Mol. weight 535.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6037631
UniProt (similar protein)
P53396
pchembl
6.560 (~275.4 nM)
Target protein
VK055_1793

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 535.96 Da
LogP (Crippen) 3.75
H-bond donors 3
H-bond acceptors 5
TPSA 115.81 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.17
Formula C₂₄H₂₀ClF₂N₃O₅S

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 115.8
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 536.0
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 115.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-c4ccccc4)c(F)cc3F)c2)C1
InChI 
InChI=1S/C24H20ClF2N3O5S/c1-13(31)28-16-11-30(12-16)24(33)15-7-18(25)23(32)22(8-15)36(34,35)29-21-9-17(19(26)10-20(21)27)14-5-3-2-4-6-14/h2-10,16,29,32H,11-12H2,1H3,(H,28,31)
InChIKey 
LSQRCXWMIFEIFF-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
1243284.0
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 VK055_1793.

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)