Ligand profile

ZINC70666148

Virtual-screening candidate from ZINC.

Bound to: VK055_4541 — short chain dehydrogenase family protein

Via homolog UniProt P0AET8 Formula C₂₇H₄₅NO₅
Tanimoto 0.83
Mol. weight 463.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC70666148
UniProt (similar protein)
P0AET8
Tanimoto
0.828
Target protein
VK055_4541

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.66 Da
LogP (Crippen) 3.68
H-bond donors 3
H-bond acceptors 5
TPSA 95.86 Ų
Rotatable bonds 6
Aromatic rings 0 / 4
Heavy atoms 33
Fraction sp³ C 0.93
Formula C₂₇H₄₅NO₅

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 95.9
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.7
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI 
InChI=1S/C27H45NO5/c1-16(5-8-23(31)28-15-24(32)33-4)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,28,31)/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1
InChIKey 
REHGWUTXKUILCR-IMLYGNJHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHO
Homolog
P0AET8

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_4541.

PDB 6

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)