Ligand profile

ZINC38622445

Virtual-screening candidate from ZINC.

Bound to: VK055_0478 — cfa

Via homolog UniProt C3SBW0 Formula C₂₁H₂₇NO₅
Tanimoto 0.80
Mol. weight 373.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38622445
UniProt (similar protein)
C3SBW0
Tanimoto
0.800
Target protein
VK055_0478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.45 Da
LogP (Crippen) 3.16
H-bond donors 1
H-bond acceptors 6
TPSA 58.18 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.43
Formula C₂₁H₂₇NO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 58.2
  • −1 ≤ LogP ≤ 5 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OC)[C@H](Cc1cc(OC)c(OC)c(OC)c1)NCC2
InChI 
InChI=1S/C21H27NO5/c1-23-17-11-14-6-7-22-16(15(14)12-18(17)24-2)8-13-9-19(25-3)21(27-5)20(10-13)26-4/h9-12,16,22H,6-8H2,1-5H3/t16-/m0/s1
InChIKey 
IYDXQGNUXUOZOC-INIZCTEOSA-N

Provenance

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

Method
LigQ nearest_k
Query
R9T
Homolog
C3SBW0

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_0478.

PDB 7

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)