Ligand profile

ZINC106362148

Virtual-screening candidate from ZINC.

Bound to: VK055_1667 — molybdopterin biosynthesis

Via homolog UniProt Q03555 Formula C₂₅H₃₉NO₉
Tanimoto 0.71
Mol. weight 497.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC106362148
UniProt (similar protein)
Q03555
Tanimoto
0.712
Target protein
VK055_1667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.59 Da
LogP (Crippen) 3.13
H-bond donors 2
H-bond acceptors 8
TPSA 129.62 Ų
Rotatable bonds 8
Aromatic rings 0 / 5
Heavy atoms 35
Fraction sp³ C 0.88
Formula C₂₅H₃₉NO₉

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 129.6
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 497.6
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 129.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O
InChI 
InChI=1S/C25H39NO9/c1-13(2)12-18(21(29)30)26-19(27)8-9-20(28)31-22-15(4)17-7-6-14(3)16-10-11-24(5)33-23(32-22)25(16,17)35-34-24/h13-18,22-23H,6-12H2,1-5H3,(H,26,27)(H,29,30)/t14-,15-,16+,17+,18-,22-,23-,24+,25-/m1/s1
InChIKey 
MTOTXNDDEBPXOP-OHNKSHQASA-N

Provenance

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

Method
LigQ nearest_k
Query
D95
Homolog
Q03555

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_1667.

PDB 9

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)