Ligand profile

CHEMBL4847068

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0315 — L-lactate dehydrogenase

Via homolog UniProt Q9UJM8 Formula C₃₃H₂₅F₂N₇O₆S₂
pchembl 8.44 ~3.6 nM
Mol. weight 717.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4847068
UniProt (similar protein)
Q9UJM8
pchembl
8.440 (~3.6 nM)
Target protein
VK055_0315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 717.74 Da
LogP (Crippen) 5.31
H-bond donors 4
H-bond acceptors 10
TPSA 207.04 Ų
Rotatable bonds 11
Aromatic rings 6 / 7
Heavy atoms 50
Fraction sp³ C 0.15
Formula C₃₃H₂₅F₂N₇O₆S₂

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 207.0
  • −1 ≤ LogP ≤ 5 5.31
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 717.7
  • LogP ≤ 5 5.31
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 207.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChI 
InChI=1S/C33H25F2N7O6S2/c34-23-9-8-20(14-21(23)18-4-6-19(7-5-18)29-30(32(45)46)39-41-38-29)28-22(11-17-3-10-27(24(35)12-17)50(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-49-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKey 
PKBYJQYJUTZLDS-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
PF01070

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_0315.

PDB 41

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)