Ligand profile

ZINC106362067

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₃H₃₅NO₁₀
Tanimoto 0.72
Mol. weight 485.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC106362067
UniProt (similar protein)
Q03555
Tanimoto
0.723
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.53 Da
LogP (Crippen) 1.47
H-bond donors 3
H-bond acceptors 9
TPSA 149.85 Ų
Rotatable bonds 7
Aromatic rings 0 / 5
Heavy atoms 34
Fraction sp³ C 0.87
Formula C₂₃H₃₅NO₁₀

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 149.8
  • −1 ≤ LogP ≤ 5 1.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 485.5
  • LogP ≤ 5 1.47
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 149.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChI 
InChI=1S/C23H35NO10/c1-11-5-6-15-12(2)20(30-17(27)8-7-16(26)24-18(13(3)25)19(28)29)31-21-23(15)14(11)9-10-22(4,32-21)33-34-23/h11-15,18,20-21,25H,5-10H2,1-4H3,(H,24,26)(H,28,29)/t11-,12-,13-,14+,15+,18-,20-,21-,22+,23-/m1/s1
InChIKey 
LBTSRSJNTNGWCF-CZJQDCFOSA-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_2565.

PDB 10

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)