Ligand profile

CHEMBL4080031

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1346 — hypothetical protein

Via homolog UniProt Q9NXA8 Formula C₃₁H₄₃N₅O₇S
pchembl 6.46 ~346.7 nM
Mol. weight 629.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4080031
UniProt (similar protein)
Q9NXA8
pchembl
6.460 (~346.7 nM)
Target protein
VK055_1346

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 629.78 Da
LogP (Crippen) 2.09
H-bond donors 6
H-bond acceptors 7
TPSA 196.79 Ų
Rotatable bonds 18
Aromatic rings 2 / 2
Heavy atoms 44
Fraction sp³ C 0.48
Formula C₃₁H₄₃N₅O₇S

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 196.8
  • −1 ≤ LogP ≤ 5 2.09
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 629.8
  • LogP ≤ 5 2.09
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 196.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](C)C(N)=O
InChI 
InChI=1S/C31H43N5O7S/c1-18(2)15-25(35-20(4)37)30(41)36-24(29(40)34-19(3)28(32)39)11-7-8-14-33-27(38)17-26(31(42)43)44-23-13-12-21-9-5-6-10-22(21)16-23/h5-6,9-10,12-13,16,18-19,24-26H,7-8,11,14-15,17H2,1-4H3,(H2,32,39)(H,33,38)(H,34,40)(H,35,37)(H,36,41)(H,42,43)/t19-,24-,25-,26-/m0/s1
InChIKey 
YHQPICMQNQORJZ-UBLBMGLWSA-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)