Ligand profile

CHEMBL1907817

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0680 — dipeptidase AC. Metallo peptidase

Via homolog UniProt P22412 Formula C₁₈H₂₇N₂NaO₆S
pchembl 7.22 ~60.3 nM
Mol. weight 422.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1907817
UniProt (similar protein)
P22412
pchembl
7.220 (~60.3 nM)
Target protein
VK055_0680

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.48 Da
LogP (Crippen) -2.72
H-bond donors 3
H-bond acceptors 6
TPSA 135.63 Ų
Rotatable bonds 12
Aromatic rings 0 / 1
Heavy atoms 28
Fraction sp³ C 0.67
Formula C₁₈H₂₇N₂NaO₆S

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 135.6
  • −1 ≤ LogP ≤ 5 -2.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.5
  • LogP ≤ 5 -2.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 135.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)[O-].[Na+]
InChI 
InChI=1S/C18H28N2O6S.Na/c1-11(21)19-14(17(25)26)10-27-8-6-4-5-7-13(16(23)24)20-15(22)12-9-18(12,2)3;/h7,12,14H,4-6,8-10H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26);/q;+1/p-1/b13-7-;/t12-,14?;/m1./s1
InChIKey 
ULJMRJSJBJICNW-LKYMUALQSA-M

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
PF01244

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_0680.

PDB 7

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)