Ligand profile

ZINC4886883

Virtual-screening candidate from ZINC.

Bound to: VK055_2045 — oxidoreductase, NAD-binding Rossmann fold family protein

Via homolog UniProt B3TMR8 Formula C₂₉H₂₈N₂O₅
Tanimoto 0.62
Mol. weight 484.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4886883
UniProt (similar protein)
B3TMR8
Tanimoto
0.625
Target protein
VK055_2045

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.55 Da
LogP (Crippen) 3.50
H-bond donors 2
H-bond acceptors 6
TPSA 93.55 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.24
Formula C₂₉H₂₈N₂O₅

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 93.6
  • −1 ≤ LogP ≤ 5 3.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.6
  • LogP ≤ 5 3.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 93.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
InChI 
InChI=1S/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25-,26+/m0/s1
InChIKey 
FZDHVUVGQXVYOP-KKUQBAQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
TLO
Homolog
B3TMR8

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_2045.

PDB 5

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)