Ligand profile

ZINC5722513

Virtual-screening candidate from ZINC.

Bound to: VK055_0478 — cfa

Via homolog UniProt C3SBW0 Formula C₂₀H₂₄BrNO₄
Tanimoto 0.64
Mol. weight 422.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5722513
UniProt (similar protein)
C3SBW0
Tanimoto
0.644
Target protein
VK055_0478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.32 Da
LogP (Crippen) 3.91
H-bond donors 1
H-bond acceptors 5
TPSA 48.95 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.40
Formula C₂₀H₂₄BrNO₄

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 49.0
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 422.3
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 49.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(Br)c(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OC
InChI 
InChI=1S/C20H24BrNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h8-11,16,22H,5-7H2,1-4H3/t16-/m0/s1
InChIKey 
QKHZFXGDKKIIJA-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)