Ligand profile

CHEMBL4636862

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₁H₃₉FN₆O₆S₂
pchembl 8.22 ~6.0 nM
Mol. weight 674.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4636862
UniProt (similar protein)
Q9NXA8
pchembl
8.220 (~6.0 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 674.82 Da
LogP (Crippen) 2.46
H-bond donors 7
H-bond acceptors 6
TPSA 181.52 Ų
Rotatable bonds 17
Aromatic rings 3 / 4
Heavy atoms 46
Fraction sp³ C 0.42
Formula C₃₁H₃₉FN₆O₆S₂

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 181.5
  • −1 ≤ LogP ≤ 5 2.46
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 674.8
  • LogP ≤ 5 2.46
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 181.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
InChI 
InChI=1S/C31H39FN6O6S2/c32-21-7-5-10-23(18-21)46(43,44)38-26(13-3-4-15-33-31(45)34-16-14-28(39)40)29(41)37-27(30(42)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,38H,3-4,6,8-9,13-17H2,(H,36,42)(H,37,41)(H,39,40)(H2,33,34,45)/t26-,27-/m0/s1
InChIKey 
NEJMWPNVCQYZKG-SVBPBHIXSA-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
PF02146

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_1346.

PDB 21

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

Ligand PDB entry

ChEMBL 84

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)