Ligand profile

MCV

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

Bound to: VK055_0984 — hypothetical protein

Via homolog PDB 3mcv UniProt O76290 Formula C₁₆H₁₈N₄O₂S
Mol. weight 330.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MCV
PDB
3mcv
UniProt (similar protein)
O76290
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.41 Da
LogP (Crippen) 2.66
H-bond donors 2
H-bond acceptors 7
TPSA 96.28 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.25
Formula C₁₆H₁₈N₄O₂S

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 96.3
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC
InChI 
InChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)
InChIKey 
XJFDLPAAAIBWID-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
PDB
Binding sites
PF13561

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_0984.

PDB 92

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

Ligand PDB entry

ChEMBL 35

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)