Ligand profile

ZINC229932392

Virtual-screening candidate from ZINC.

Bound to: VK055_2565 — molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₄H₃₅NO₁₀
Tanimoto 0.71
Mol. weight 497.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC229932392
UniProt (similar protein)
Q03555
Tanimoto
0.712
Target protein
VK055_2565

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.54 Da
LogP (Crippen) 1.56
H-bond donors 2
H-bond acceptors 9
TPSA 141.06 Ų
Rotatable bonds 5
Aromatic rings 0 / 6
Heavy atoms 35
Fraction sp³ C 0.88
Formula C₂₄H₃₅NO₁₀

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 141.1
  • −1 ≤ LogP ≤ 5 1.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 497.5
  • LogP ≤ 5 1.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 141.1
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)N3C[C@@H](O)C[C@H]3C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChI 
InChI=1S/C24H35NO10/c1-12-4-5-16-13(2)21(32-22-24(16)15(12)8-9-23(3,33-22)34-35-24)31-19(28)7-6-18(27)25-11-14(26)10-17(25)20(29)30/h12-17,21-22,26H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14+,15+,16+,17+,21-,22-,23+,24-/m1/s1
InChIKey 
ICVRXJQFTIXGAJ-BXDUAHAWSA-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)