Ligand profile

7GM

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 5alm UniProt P34913 Formula C₁₆H₂₃NOS
Mol. weight 277.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7GM
PDB
5alm
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.43 Da
LogP (Crippen) 3.66
H-bond donors 0
H-bond acceptors 3
TPSA 12.47 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 19
Fraction sp³ C 0.62
Formula C₁₆H₂₃NOS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 12.5
  • −1 ≤ LogP ≤ 5 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.4
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 12.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC
InChI 
InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1
InChIKey 
NBLYVOKOJMLIRY-MRXNPFEDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00561

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_0681.

PDB 98

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

Ligand PDB entry

ChEMBL 100

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)