Ligand profile

MSS

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

Bound to: VK055_3815 — sulfoxide reductase catalytic subunit yedY

Via homolog PDB 2blf UniProt Q9LA16 Formula C₁₀H₁₂MoN₅O₇PS₂
Mol. weight 505.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MSS
PDB
2blf
UniProt (similar protein)
Q9LA16
Target protein
VK055_3815

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.28 Da
LogP (Crippen) -0.12
H-bond donors 6
H-bond acceptors 11
TPSA 188.89 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 26
Fraction sp³ C 0.40
Formula C₁₀H₁₂MoN₅O₇PS₂

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 188.9
  • −1 ≤ LogP ≤ 5 -0.12
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 505.3
  • LogP ≤ 5 -0.12
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 188.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O
InChI 
InChI=1S/C10H14N5O6PS2.Mo.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;+2;/p-2/t2-,3+,9-;;/m1../s1
InChIKey 
BDXDYZBRBRKVRM-MRZGRPIRSA-L

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
PF00174

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_3815.

PDB 4

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

Ligand PDB entry